2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane

C27H23BrCl2N4O8 — CID 157398060

IUPAC2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane
SMILESC.Nc1ccccc1Cl.O=C(O)c1cccc([N+](=O)[O-])c1Br.O=C(O)c1cccc([N+](=O)[O-])c1Nc1ccccc1Cl
InChIInChI=1S/C13H9ClN2O4.C7H4BrNO4.C6H6ClN.CH4/c14-9-5-1-2-6-10(9)15-12-8(13(17)18)4-3-7-11(12)16(19)20;8-6-4(7(10)11)2-1-3-5(6)9(12)13;7-5-3-1-2-4-6(5)8;/h1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2;1H4
InChIKeyBMUTXXJBIFDRBE-UHFFFAOYSA-N
MW682.31 g/mol
LogP8.30
Rot. Bonds6

About 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane

2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane (PubChem CID 157398060) has the molecular formula C27H23BrCl2N4O8 and a molecular weight of 682.31 g/mol. Its IUPAC name is 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane.

Molecular Properties

Compound Name2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane
PubChem CID157398060
Molecular FormulaC27H23BrCl2N4O8
Molecular Weight682.31 g/mol
Exact Mass680.01
IUPAC Name2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane
SMILESC.Nc1ccccc1Cl.O=C(O)c1cccc([N+](=O)[O-])c1Br.O=C(O)c1cccc([N+](=O)[O-])c1Nc1ccccc1Cl
InChIInChI=1S/C13H9ClN2O4.C7H4BrNO4.C6H6ClN.CH4/c14-9-5-1-2-6-10(9)15-12-8(13(17)18)4-3-7-11(12)16(19)20;8-6-4(7(10)11)2-1-3-5(6)9(12)13;7-5-3-1-2-4-6(5)8;/h1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2;1H4
InChIKeyBMUTXXJBIFDRBE-UHFFFAOYSA-N
XLogP8.30
TPSA198.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.31
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
CID 115932389
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
CID 115932151
2-(2-bromo-5-chloroanilino)-3-nitrobenzoic acid
CID 115932536
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
2-amino-N-(2-chlorophenyl)-3-nitrobenzamide
CID 115677618
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
3-nitro-2-(quinolin-8-ylamino)benzoic acid
CID 11001355
3-benzyl-2-(2-chloroanilino)benzoic acid
CID 68614231
benzene;2-nitrobenzoic acid
CID 19891435
2-(2-methoxy-6-nitroanilino)benzoic acid
CID 121004512
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane?
The IUPAC name of 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane (CID 157398060) is 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane.
What is the SMILES notation for 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane?
The canonical SMILES for 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane is C.Nc1ccccc1Cl.O=C(O)c1cccc([N+](=O)[O-])c1Br.O=C(O)c1cccc([N+](=O)[O-])c1Nc1ccccc1Cl.
What is the InChIKey of 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane?
The InChIKey is BMUTXXJBIFDRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4.C7H4BrNO4.C6H6ClN.CH4/c14-9-5-1-2-6-10(9)15-12-8(13(17)18)4-3-7-11(12)16(19)20;8-6-4(7(10)11)2-1-3-5(6)9(12)13;7-5-3-1-2-4-6(5)8;/h1-7,15H,(H,17,18);1-3H,(H,10,11);1-4H,8H2;1H4.
What are the key properties of 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane?
2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane has a molecular weight of 682.31 g/mol, XLogP of 8.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane is sourced from PubChem (CID 157398060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).