4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid

C15H14N4O4 — CID 139270159

IUPAC4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid
SMILESCN(Cc1cccc([N+](=O)[O-])c1)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N4O4/c1-18(10-11-3-2-4-14(9-11)19(22)23)17-16-13-7-5-12(6-8-13)15(20)21/h2-9H,10H2,1H3,(H,20,21)/b17-16+
InChIKeyLMVYEKDSEUNJIZ-WUKNDPDISA-N
MW314.30 g/mol
LogP3.42
Rot. Bonds6

About 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid

4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid (PubChem CID 139270159) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid
PubChem CID139270159
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid
SMILESCN(Cc1cccc([N+](=O)[O-])c1)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N4O4/c1-18(10-11-3-2-4-14(9-11)19(22)23)17-16-13-7-5-12(6-8-13)15(20)21/h2-9H,10H2,1H3,(H,20,21)/b17-16+
InChIKeyLMVYEKDSEUNJIZ-WUKNDPDISA-N
XLogP3.42
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.42
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
sodium 2-(3-nitrophenyl)acetate
CID 20571503
4-(3-nitrobenzoyl)benzoic acid
CID 803392
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone
CID 172965175
N-methyl-1-(3-nitrophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 112841430
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
1-[(3-nitrophenyl)methoxy]-6-oxopyridine-3-carboxylic acid
CID 82108199
3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47234431
2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid (CID 139270159) is 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid is CN(Cc1cccc([N+](=O)[O-])c1)/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid?
The InChIKey is LMVYEKDSEUNJIZ-WUKNDPDISA-N. The full InChI is InChI=1S/C15H14N4O4/c1-18(10-11-3-2-4-14(9-11)19(22)23)17-16-13-7-5-12(6-8-13)15(20)21/h2-9H,10H2,1H3,(H,20,21)/b17-16+.
What are the key properties of 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid?
4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid has a molecular weight of 314.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(3-nitrophenyl)methyl]amino]diazenyl]benzoic acid is sourced from PubChem (CID 139270159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).