5-nitro-6-phenylnaphthalene-2-carboxylic acid

C17H11NO4 — CID 59303413

IUPAC5-nitro-6-phenylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c([N+](=O)[O-])c(-c3ccccc3)ccc2c1
InChIInChI=1S/C17H11NO4/c19-17(20)13-7-9-15-12(10-13)6-8-14(16(15)18(21)22)11-4-2-1-3-5-11/h1-10H,(H,19,20)
InChIKeyHMISQDHZGHBNFI-UHFFFAOYSA-N
MW293.28 g/mol
LogP4.11
Rot. Bonds3

About 5-nitro-6-phenylnaphthalene-2-carboxylic acid

5-nitro-6-phenylnaphthalene-2-carboxylic acid (PubChem CID 59303413) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-nitro-6-phenylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-6-phenylnaphthalene-2-carboxylic acid
PubChem CID59303413
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name5-nitro-6-phenylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c([N+](=O)[O-])c(-c3ccccc3)ccc2c1
InChIInChI=1S/C17H11NO4/c19-17(20)13-7-9-15-12(10-13)6-8-14(16(15)18(21)22)11-4-2-1-3-5-11/h1-10H,(H,19,20)
InChIKeyHMISQDHZGHBNFI-UHFFFAOYSA-N
XLogP4.11
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
CID 141376234
4-(4-nitrophenyl)naphthalene-2-carboxylic acid
CID 174446453
3-nitro-4-phenylbenzenecarbothioic S-acid
CID 19934654
1-(2-nitro-3-phenylphenyl)piperidine
CID 139243136
naphthalene-2-carboxylic acid
CID 175967775
4-(2,4-difluoro-3-nitrophenyl)benzoic acid
CID 69349295
methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate
CID 67360456
zinc bis(4-carboxy-2-phenylbenzenethiolate)
CID 158764279
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
hexacene-2-carboxylic acid
CID 87430666
2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
CID 70196705
2-(1-nitronaphthalen-2-yl)dibenzo-p-dioxin
CID 145442035

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-phenylnaphthalene-2-carboxylic acid?
The IUPAC name of 5-nitro-6-phenylnaphthalene-2-carboxylic acid (CID 59303413) is 5-nitro-6-phenylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-nitro-6-phenylnaphthalene-2-carboxylic acid?
The canonical SMILES for 5-nitro-6-phenylnaphthalene-2-carboxylic acid is O=C(O)c1ccc2c([N+](=O)[O-])c(-c3ccccc3)ccc2c1.
What is the InChIKey of 5-nitro-6-phenylnaphthalene-2-carboxylic acid?
The InChIKey is HMISQDHZGHBNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17(20)13-7-9-15-12(10-13)6-8-14(16(15)18(21)22)11-4-2-1-3-5-11/h1-10H,(H,19,20).
What are the key properties of 5-nitro-6-phenylnaphthalene-2-carboxylic acid?
5-nitro-6-phenylnaphthalene-2-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-phenylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 59303413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).