3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid

C17H20N2O5 — CID 18402173

IUPAC3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H20N2O5/c20-16-14-9-13(19(23)24)7-6-12(14)10-18(16)15(17(21)22)8-11-4-2-1-3-5-11/h6-7,9,11,15H,1-5,8,10H2,(H,21,22)
InChIKeyPQWVLWHMNCYCSN-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.97
Rot. Bonds5

About 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid

3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 18402173) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID18402173
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H20N2O5/c20-16-14-9-13(19(23)24)7-6-12(14)10-18(16)15(17(21)22)8-11-4-2-1-3-5-11/h6-7,9,11,15H,1-5,8,10H2,(H,21,22)
InChIKeyPQWVLWHMNCYCSN-UHFFFAOYSA-N
XLogP2.97
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.97
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'}

Analyze 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanamide
CID 18402205
3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 18870954
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
CID 77022800
3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67308126
4-chloro-N'-[(2R)-3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoyl]benzohydrazide
CID 1480143
methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
CID 87923878
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
1-(2-chloro-3-cyclopentylpropyl)-4-nitrobenzene
CID 55224063
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)-3-(3-nitrophenyl)propanamide
CID 23789936

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid (CID 18402173) is 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)C(CC1CCCCC1)N1Cc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is PQWVLWHMNCYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-16-14-9-13(19(23)24)7-6-12(14)10-18(16)15(17(21)22)8-11-4-2-1-3-5-11/h6-7,9,11,15H,1-5,8,10H2,(H,21,22).
What are the key properties of 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid?
3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 18402173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).