4-(4-nitrophenyl)naphthalene-2-carboxylic acid

C17H11NO4 — CID 174446453

IUPAC4-(4-nitrophenyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2c1
InChIInChI=1S/C17H11NO4/c19-17(20)13-9-12-3-1-2-4-15(12)16(10-13)11-5-7-14(8-6-11)18(21)22/h1-10H,(H,19,20)
InChIKeyYGRGXPUYIASQTN-UHFFFAOYSA-N
MW293.28 g/mol
LogP4.11
Rot. Bonds3

About 4-(4-nitrophenyl)naphthalene-2-carboxylic acid

4-(4-nitrophenyl)naphthalene-2-carboxylic acid (PubChem CID 174446453) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-(4-nitrophenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)naphthalene-2-carboxylic acid
PubChem CID174446453
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name4-(4-nitrophenyl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2c1
InChIInChI=1S/C17H11NO4/c19-17(20)13-9-12-3-1-2-4-15(12)16(10-13)11-5-7-14(8-6-11)18(21)22/h1-10H,(H,19,20)
InChIKeyYGRGXPUYIASQTN-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

[3-(4-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 102418781
4-hydroxy-6-nitronaphthalene-2-carboxylic acid
CID 12788607
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
2,3-bis(4-nitrophenyl)naphthalen-1-amine
CID 139604402
5-nitro-6-phenylnaphthalene-2-carboxylic acid
CID 59303413
8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406773
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
4-[2-(4-nitrophenyl)-4-(1,2,2-triphenylethenyl)phenyl]aniline
CID 174747150
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
4-naphthalen-1-ylbenzoic acid
CID 2760151
3,5-dinitrobenzoic acid;2-(naphthalen-1-ylmethyl)phenol
CID 71387613
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-nitrophenyl)naphthalene-2-carboxylic acid (CID 174446453) is 4-(4-nitrophenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-nitrophenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-nitrophenyl)naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2c1.
What is the InChIKey of 4-(4-nitrophenyl)naphthalene-2-carboxylic acid?
The InChIKey is YGRGXPUYIASQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17(20)13-9-12-3-1-2-4-15(12)16(10-13)11-5-7-14(8-6-11)18(21)22/h1-10H,(H,19,20).
What are the key properties of 4-(4-nitrophenyl)naphthalene-2-carboxylic acid?
4-(4-nitrophenyl)naphthalene-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 4-(4-nitrophenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 174446453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).