11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine

C18H15N3O3 — CID 175063059

IUPAC11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine
SMILESCC1=C(N)Oc2cccc3[nH]cc(c23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3/c1-10-16(11-5-7-12(8-6-11)21(22)23)13-9-20-14-3-2-4-15(17(13)14)24-18(10)19/h2-9,16,20H,19H2,1H3
InChIKeyDXOBXFRWGRPMBL-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.79
Rot. Bonds2

About 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine

11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine (PubChem CID 175063059) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine.

Molecular Properties

Compound Name11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine
PubChem CID175063059
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine
SMILESCC1=C(N)Oc2cccc3[nH]cc(c23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O3/c1-10-16(11-5-7-12(8-6-11)21(22)23)13-9-20-14-3-2-4-15(17(13)14)24-18(10)19/h2-9,16,20H,19H2,1H3
InChIKeyDXOBXFRWGRPMBL-UHFFFAOYSA-N
XLogP3.79
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine?
The IUPAC name of 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine (CID 175063059) is 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine.
What is the SMILES notation for 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine?
The canonical SMILES for 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine is CC1=C(N)Oc2cccc3[nH]cc(c23)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine?
The InChIKey is DXOBXFRWGRPMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-10-16(11-5-7-12(8-6-11)21(22)23)13-9-20-14-3-2-4-15(17(13)14)24-18(10)19/h2-9,16,20H,19H2,1H3.
What are the key properties of 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine?
11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine has a molecular weight of 321.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-12-(4-nitrophenyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,10-pentaen-10-amine is sourced from PubChem (CID 175063059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).