2-(4-nitrophenyl)cycloheptane-1-carboxylic acid

C14H17NO4 — CID 82246550

IUPAC2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c16-14(17)13-5-3-1-2-4-12(13)10-6-8-11(9-7-10)15(18)19/h6-9,12-13H,1-5H2,(H,16,17)
InChIKeyAYINPBBVEDNTTO-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.34
Rot. Bonds3

About 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid

2-(4-nitrophenyl)cycloheptane-1-carboxylic acid (PubChem CID 82246550) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
PubChem CID82246550
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO4/c16-14(17)13-5-3-1-2-4-12(13)10-6-8-11(9-7-10)15(18)19/h6-9,12-13H,1-5H2,(H,16,17)
InChIKeyAYINPBBVEDNTTO-UHFFFAOYSA-N
XLogP3.34
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.34
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

2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
CID 26412216
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid
CID 68735067
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
2-[[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738360
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 81021525
trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111315

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid (CID 82246550) is 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid?
The InChIKey is AYINPBBVEDNTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-14(17)13-5-3-1-2-4-12(13)10-6-8-11(9-7-10)15(18)19/h6-9,12-13H,1-5H2,(H,16,17).
What are the key properties of 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid?
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 82246550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).