acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen

C24H32B2N2O10 — CID 158448735

IUPACacetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen
SMILESCC(=O)O.CC1COc2cccc3c2B(O1)OC3CN.CC1COc2cccc3c2B(O1)OC3C[N+](=O)[O-].[H][H]
InChIInChI=1S/C11H12BNO5.C11H14BNO3.C2H4O2.H2/c1-7-6-16-9-4-2-3-8-10(5-13(14)15)18-12(17-7)11(8)9;1-7-6-14-9-4-2-3-8-10(5-13)16-12(15-7)11(8)9;1-2(3)4;/h2-4,7,10H,5-6H2,1H3;2-4,7,10H,5-6,13H2,1H3;1H3,(H,3,4);1H
InChIKeyCDQDZDWAEDAQHF-UHFFFAOYSA-N
MW530.15 g/mol
LogP1.07
Rot. Bonds3

About acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen

acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen (PubChem CID 158448735) has the molecular formula C24H32B2N2O10 and a molecular weight of 530.15 g/mol. Its IUPAC name is acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen.

Molecular Properties

Compound Nameacetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen
PubChem CID158448735
Molecular FormulaC24H32B2N2O10
Molecular Weight530.15 g/mol
Exact Mass530.22
IUPAC Nameacetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen
SMILESCC(=O)O.CC1COc2cccc3c2B(O1)OC3CN.CC1COc2cccc3c2B(O1)OC3C[N+](=O)[O-].[H][H]
InChIInChI=1S/C11H12BNO5.C11H14BNO3.C2H4O2.H2/c1-7-6-16-9-4-2-3-8-10(5-13(14)15)18-12(17-7)11(8)9;1-7-6-14-9-4-2-3-8-10(5-13)16-12(15-7)11(8)9;1-2(3)4;/h2-4,7,10H,5-6H2,1H3;2-4,7,10H,5-6,13H2,1H3;1H3,(H,3,4);1H
InChIKeyCDQDZDWAEDAQHF-UHFFFAOYSA-N
XLogP1.07
TPSA161.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.15
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen?
The IUPAC name of acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen (CID 158448735) is acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen.
What is the SMILES notation for acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen?
The canonical SMILES for acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen is CC(=O)O.CC1COc2cccc3c2B(O1)OC3CN.CC1COc2cccc3c2B(O1)OC3C[N+](=O)[O-].[H][H].
What is the InChIKey of acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen?
The InChIKey is CDQDZDWAEDAQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO5.C11H14BNO3.C2H4O2.H2/c1-7-6-16-9-4-2-3-8-10(5-13(14)15)18-12(17-7)11(8)9;1-7-6-14-9-4-2-3-8-10(5-13)16-12(15-7)11(8)9;1-2(3)4;/h2-4,7,10H,5-6H2,1H3;2-4,7,10H,5-6,13H2,1H3;1H3,(H,3,4);1H.
What are the key properties of acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen?
acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen has a molecular weight of 530.15 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;11-methyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene;(11-methyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl)methanamine;molecular hydrogen is sourced from PubChem (CID 158448735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).