4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid

C20H14N4O8 — CID 102588597

IUPAC4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid
SMILESCC(C(=O)O)c1ccc2c(/N=N/c3c([N+](=O)[O-])cc(C(=O)O)cc3[N+](=O)[O-])cccc2c1
InChIInChI=1S/C20H14N4O8/c1-10(19(25)26)11-5-6-14-12(7-11)3-2-4-15(14)21-22-18-16(23(29)30)8-13(20(27)28)9-17(18)24(31)32/h2-10H,1H3,(H,25,26)(H,27,28)/b22-21+
InChIKeyKGGZQAVVJPGAEI-QURGRASLSA-N
MW438.35 g/mol
LogP4.96
Rot. Bonds7

About 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid

4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid (PubChem CID 102588597) has the molecular formula C20H14N4O8 and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid
PubChem CID102588597
Molecular FormulaC20H14N4O8
Molecular Weight438.35 g/mol
Exact Mass438.08
IUPAC Name4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid
SMILESCC(C(=O)O)c1ccc2c(/N=N/c3c([N+](=O)[O-])cc(C(=O)O)cc3[N+](=O)[O-])cccc2c1
InChIInChI=1S/C20H14N4O8/c1-10(19(25)26)11-5-6-14-12(7-11)3-2-4-15(14)21-22-18-16(23(29)30)8-13(20(27)28)9-17(18)24(31)32/h2-10H,1H3,(H,25,26)(H,27,28)/b22-21+
InChIKeyKGGZQAVVJPGAEI-QURGRASLSA-N
XLogP4.96
TPSA185.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid 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

(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid
CID 102169358
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
2-perylen-2-ylpropanoic acid
CID 175106469
2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one
CID 10978106
3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid
CID 157478056
ethyl 4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-nitrobenzoate
CID 3020408
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801
(2R)-2-[3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]propanoic acid
CID 129384763
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid?
The IUPAC name of 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid (CID 102588597) is 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid is CC(C(=O)O)c1ccc2c(/N=N/c3c([N+](=O)[O-])cc(C(=O)O)cc3[N+](=O)[O-])cccc2c1.
What is the InChIKey of 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid?
The InChIKey is KGGZQAVVJPGAEI-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N4O8/c1-10(19(25)26)11-5-6-14-12(7-11)3-2-4-15(14)21-22-18-16(23(29)30)8-13(20(27)28)9-17(18)24(31)32/h2-10H,1H3,(H,25,26)(H,27,28)/b22-21+.
What are the key properties of 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid?
4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid has a molecular weight of 438.35 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1-carboxyethyl)naphthalen-1-yl]diazenyl]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 102588597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).