2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid

C18H12N2O5 — CID 70189647

IUPAC2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid
SMILESNC(=O)c1c(-c2cc([N+](=O)[O-])ccc2C(=O)O)ccc2ccccc12
InChIInChI=1S/C18H12N2O5/c19-17(21)16-12-4-2-1-3-10(12)5-7-13(16)15-9-11(20(24)25)6-8-14(15)18(22)23/h1-9H,(H2,19,21)(H,22,23)
InChIKeyMGGZQLVZCPKTQJ-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.21
Rot. Bonds4

About 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid

2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid (PubChem CID 70189647) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid
PubChem CID70189647
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid
SMILESNC(=O)c1c(-c2cc([N+](=O)[O-])ccc2C(=O)O)ccc2ccccc12
InChIInChI=1S/C18H12N2O5/c19-17(21)16-12-4-2-1-3-10(12)5-7-13(16)15-9-11(20(24)25)6-8-14(15)18(22)23/h1-9H,(H2,19,21)(H,22,23)
InChIKeyMGGZQLVZCPKTQJ-UHFFFAOYSA-N
XLogP3.21
TPSA123.53 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 ≤ 53.21
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

2-[2-(hydroxymethyl)phenyl]-4-nitrobenzoic acid
CID 53225331
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
[2-(3-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 46928614
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
6-nitrophenanthrene-1,10-dicarboxylic acid
CID 23364012
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
CID 10598947
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
bis(4-nitrophthalic acid);zirconium
CID 5176883
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751

Frequently Asked Questions

What is the IUPAC name of 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid (CID 70189647) is 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid is NC(=O)c1c(-c2cc([N+](=O)[O-])ccc2C(=O)O)ccc2ccccc12.
What is the InChIKey of 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid?
The InChIKey is MGGZQLVZCPKTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5/c19-17(21)16-12-4-2-1-3-10(12)5-7-13(16)15-9-11(20(24)25)6-8-14(15)18(22)23/h1-9H,(H2,19,21)(H,22,23).
What are the key properties of 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid?
2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid has a molecular weight of 336.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 70189647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).