CID 89007903

C14H11BN2O4 — CID 89007903

IUPAC—
SMILES[B]c1cccc(Nc2ccc(C(=O)OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11BN2O4/c1-21-14(18)9-5-6-12(13(7-9)17(19)20)16-11-4-2-3-10(15)8-11/h2-8,16H,1H3
InChIKeyJGXXEMBZQJGMTM-UHFFFAOYSA-N
MW282.06 g/mol
LogP1.92
Rot. Bonds4

About CID 89007903

CID 89007903 (PubChem CID 89007903) has the molecular formula C14H11BN2O4 and a molecular weight of 282.06 g/mol.

Molecular Properties

Compound NameCID 89007903
PubChem CID89007903
Molecular FormulaC14H11BN2O4
Molecular Weight282.06 g/mol
Exact Mass282.08
IUPAC Name—
SMILES[B]c1cccc(Nc2ccc(C(=O)OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11BN2O4/c1-21-14(18)9-5-6-12(13(7-9)17(19)20)16-11-4-2-3-10(15)8-11/h2-8,16H,1H3
InChIKeyJGXXEMBZQJGMTM-UHFFFAOYSA-N
XLogP1.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
CID 4854252
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
methyl 4-[(5-methyl-1H-pyrazol-3-yl)amino]-3-nitrobenzoate
CID 91058859
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036

Frequently Asked Questions

What is the IUPAC name of CID 89007903?
The IUPAC name of CID 89007903 (CID 89007903) is not available.
What is the SMILES notation for CID 89007903?
The canonical SMILES for CID 89007903 is [B]c1cccc(Nc2ccc(C(=O)OC)cc2[N+](=O)[O-])c1.
What is the InChIKey of CID 89007903?
The InChIKey is JGXXEMBZQJGMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN2O4/c1-21-14(18)9-5-6-12(13(7-9)17(19)20)16-11-4-2-3-10(15)8-11/h2-8,16H,1H3.
What are the key properties of CID 89007903?
CID 89007903 has a molecular weight of 282.06 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89007903 is sourced from PubChem (CID 89007903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).