CID 57465046

C16H12BN2O10 — CID 57465046

IUPAC—
SMILESCOC(=O)c1cc(O[B]Oc2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12BN2O10/c1-26-15(20)9-3-11(18(22)23)7-13(5-9)28-17-29-14-6-10(16(21)27-2)4-12(8-14)19(24)25/h3-8H,1-2H3
InChIKeyDUNOBSWAOHGHBG-UHFFFAOYSA-N
MW403.09 g/mol
LogP2.07
Rot. Bonds8

About CID 57465046

CID 57465046 (PubChem CID 57465046) has the molecular formula C16H12BN2O10 and a molecular weight of 403.09 g/mol.

Molecular Properties

Compound NameCID 57465046
PubChem CID57465046
Molecular FormulaC16H12BN2O10
Molecular Weight403.09 g/mol
Exact Mass403.06
IUPAC Name—
SMILESCOC(=O)c1cc(O[B]Oc2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12BN2O10/c1-26-15(20)9-3-11(18(22)23)7-13(5-9)28-17-29-14-6-10(16(21)27-2)4-12(8-14)19(24)25/h3-8H,1-2H3
InChIKeyDUNOBSWAOHGHBG-UHFFFAOYSA-N
XLogP2.07
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.09
LogP ≤ 52.07
H-Bond Donors ≤ 50
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'}

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Related Compounds

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CID 625971
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
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methyl 3-nitro-5-[3-nitro-5-(trimethoxymethyl)benzoyl]benzoate
CID 57303879
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996

Frequently Asked Questions

What is the IUPAC name of CID 57465046?
The IUPAC name of CID 57465046 (CID 57465046) is not available.
What is the SMILES notation for CID 57465046?
The canonical SMILES for CID 57465046 is COC(=O)c1cc(O[B]Oc2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1.
What is the InChIKey of CID 57465046?
The InChIKey is DUNOBSWAOHGHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN2O10/c1-26-15(20)9-3-11(18(22)23)7-13(5-9)28-17-29-14-6-10(16(21)27-2)4-12(8-14)19(24)25/h3-8H,1-2H3.
What are the key properties of CID 57465046?
CID 57465046 has a molecular weight of 403.09 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57465046 is sourced from PubChem (CID 57465046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).