2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H17NO5 — CID 53411640

IUPAC2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1CCCCC1C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c17-14(12-7-3-4-8-13(12)16(20)21)9-10-5-1-2-6-11(10)15(18)19/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,18,19)
InChIKeyDHPJGNQYQNOIGF-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 53411640) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID53411640
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1CCCCC1C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c17-14(12-7-3-4-8-13(12)16(20)21)9-10-5-1-2-6-11(10)15(18)19/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,18,19)
InChIKeyDHPJGNQYQNOIGF-UHFFFAOYSA-N
XLogP3.06
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
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

cis-(1S,3R)-3-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53471384
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzamide
CID 103751348
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 90476300
cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722531
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79827901
benzene;2-nitrobenzoic acid
CID 19891435
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
1,2-bis(2-nitrophenyl)ethanone
CID 2750227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 53411640) is 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(CC1CCCCC1C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is DHPJGNQYQNOIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c17-14(12-7-3-4-8-13(12)16(20)21)9-10-5-1-2-6-11(10)15(18)19/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,18,19).
What are the key properties of 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53411640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).