2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid

C18H12N2O5 — CID 746610

IUPAC2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H12N2O5/c21-17(16-13(18(22)23)8-4-10-15(16)20(24)25)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,21)(H,22,23)
InChIKeyRKDTUYXVFPLGEP-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.70
Rot. Bonds4

About 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid

2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid (PubChem CID 746610) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid
PubChem CID746610
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H12N2O5/c21-17(16-13(18(22)23)8-4-10-15(16)20(24)25)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,21)(H,22,23)
InChIKeyRKDTUYXVFPLGEP-UHFFFAOYSA-N
XLogP3.70
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 8594
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CID 23690427
Nppb
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4-[(1-Naphthalenylamino)-oxomethyl]benzene-1,3-dicarboxylic acid
CID 307406
2-(((2,3-Dimethylphenyl)amino)carbonyl)benzoic acid
CID 98770
5-Nitro-N-phenylanthranilic acid
CID 231061
2-((2-(Aminocarbonyl)anilino)carbonyl)benzoic acid
CID 318129
Mls000757200
CID 349243
Benzoic acid, 5-(acetylamino)-2-nitro-
CID 78076
2-[3-(Naphthalen-2-yl)propanamido]benzoic acid
CID 11594881
3-[(4-Nitronaphthalen-1-Yl)amino]benzoic Acid
CID 56851703
N-Naphthalen-2-yl-3-nitro-phthalamic acid
CID 746592

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid?
The IUPAC name of 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid (CID 746610) is 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid?
The InChIKey is RKDTUYXVFPLGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5/c21-17(16-13(18(22)23)8-4-10-15(16)20(24)25)19-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H,19,21)(H,22,23).
What are the key properties of 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid?
2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid has a molecular weight of 336.30 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylcarbamoyl)-3-nitrobenzoic acid is sourced from PubChem (CID 746610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).