2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid

C20H13ClN4O4 — CID 71375858

IUPAC2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C(\N=N\c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O4/c21-14-7-9-15(10-8-14)23-24-19(13-5-11-16(12-6-13)25(28)29)22-18-4-2-1-3-17(18)20(26)27/h1-12H,(H,26,27)/b22-19-,24-23+
InChIKeyJBEGAXYMLKGWCM-BILNYTLASA-N
MW408.80 g/mol
LogP5.81
Rot. Bonds5

About 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid

2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid (PubChem CID 71375858) has the molecular formula C20H13ClN4O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid
PubChem CID71375858
Molecular FormulaC20H13ClN4O4
Molecular Weight408.80 g/mol
Exact Mass408.06
IUPAC Name2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C(\N=N\c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClN4O4/c21-14-7-9-15(10-8-14)23-24-19(13-5-11-16(12-6-13)25(28)29)22-18-4-2-1-3-17(18)20(26)27/h1-12H,(H,26,27)/b22-19-,24-23+
InChIKeyJBEGAXYMLKGWCM-BILNYTLASA-N
XLogP5.81
TPSA117.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.80
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2,6-dichlorophenyl)-phenyldiazenylmethylidene]amino]benzoic acid
CID 71375860
(4-nitrophenyl)-phenyldiazene
CID 17222
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
CID 71465652
(2-carboxyphenyl)-(4-chlorophenyl)imino-oxidoazanium
CID 134929390
2-aminobenzoic acid;4-nitrobenzoyl chloride
CID 174961509
benzene;2-nitrobenzoic acid
CID 19891435
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
1,4-dichlorobenzene;phthalic acid
CID 146444395
CID 70381437
CID 70381437
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid?
The IUPAC name of 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid (CID 71375858) is 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid?
The canonical SMILES for 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid is O=C(O)c1ccccc1/N=C(\N=N\c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid?
The InChIKey is JBEGAXYMLKGWCM-BILNYTLASA-N. The full InChI is InChI=1S/C20H13ClN4O4/c21-14-7-9-15(10-8-14)23-24-19(13-5-11-16(12-6-13)25(28)29)22-18-4-2-1-3-17(18)20(26)27/h1-12H,(H,26,27)/b22-19-,24-23+.
What are the key properties of 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid?
2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid has a molecular weight of 408.80 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid is sourced from PubChem (CID 71375858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).