8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid

C17H13NO4 — CID 58406773

IUPAC8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=CCC2
InChIInChI=1S/C17H13NO4/c19-17(20)13-5-4-11-2-1-3-15(16(11)10-13)12-6-8-14(9-7-12)18(21)22/h3-10H,1-2H2,(H,19,20)
InChIKeyPTNGCOZLGUOCML-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.67
Rot. Bonds3

About 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid

8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid (PubChem CID 58406773) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
PubChem CID58406773
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=CCC2
InChIInChI=1S/C17H13NO4/c19-17(20)13-5-4-11-2-1-3-15(16(11)10-13)12-6-8-14(9-7-12)18(21)22/h3-10H,1-2H2,(H,19,20)
InChIKeyPTNGCOZLGUOCML-UHFFFAOYSA-N
XLogP3.67
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.67
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

methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407020
8-[3-(hydroxymethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407073
8-(3-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407546
4-(4-nitrophenyl)naphthalene-2-carboxylic acid
CID 174446453
8-(1-propan-2-ylpyrazol-4-yl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406961
8-(5-cyano-2-fluorophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407554
8-(5-chloro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406897
8-(3,5-dichloro-4-pyridinyl)-5,6-dihydronaphthalene-2-carboxylic acid;hydrochloride
CID 158967424
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-nitrobenzoic acid;trimethylsilane
CID 175438853
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024

Frequently Asked Questions

What is the IUPAC name of 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid (CID 58406773) is 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(c1ccc([N+](=O)[O-])cc1)=CCC2.
What is the InChIKey of 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
The InChIKey is PTNGCOZLGUOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-17(20)13-5-4-11-2-1-3-15(16(11)10-13)12-6-8-14(9-7-12)18(21)22/h3-10H,1-2H2,(H,19,20).
What are the key properties of 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid?
8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 58406773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).