4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one

C10H15NO3 — CID 101440463

IUPAC4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one
SMILESCC(=O)CC[C@@]1([N+](=O)[O-])C=CCCC1
InChIInChI=1S/C10H15NO3/c1-9(12)5-8-10(11(13)14)6-3-2-4-7-10/h3,6H,2,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyYKGCHWOMPDXGAH-SNVBAGLBSA-N
MW197.23 g/mol
LogP2.11
Rot. Bonds4

About 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one

4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one (PubChem CID 101440463) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one
PubChem CID101440463
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one
SMILESCC(=O)CC[C@@]1([N+](=O)[O-])C=CCCC1
InChIInChI=1S/C10H15NO3/c1-9(12)5-8-10(11(13)14)6-3-2-4-7-10/h3,6H,2,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyYKGCHWOMPDXGAH-SNVBAGLBSA-N
XLogP2.11
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one 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

2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
CID 158843817
4-(1-aminocyclopentyl)butan-2-one
CID 59453961
4-(1-acetylcyclopentyl)butan-2-one
CID 123974619
(1-nitrocyclohex-2-en-1-yl)benzene
CID 10822018
4-[(1S,11bR)-1-nitro-2,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-1-yl]butan-2-one
CID 122215815
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
4-(1-methoxycyclopropyl)butan-2-one
CID 118668806
2-(1-ethylcyclohex-2-en-1-yl)ethanol
CID 11651183
2-(1,6,6-trimethylcyclohex-2-en-1-yl)ethyl acetate
CID 123721103
1-(1-acetylcyclopent-2-en-1-yl)ethanone
CID 45085922
2-hydroxy-2-[(1R)-1-methylcyclohex-2-en-1-yl]acetic acid
CID 131026802

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one?
The IUPAC name of 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one (CID 101440463) is 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one?
The canonical SMILES for 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one is CC(=O)CC[C@@]1([N+](=O)[O-])C=CCCC1.
What is the InChIKey of 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one?
The InChIKey is YKGCHWOMPDXGAH-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-9(12)5-8-10(11(13)14)6-3-2-4-7-10/h3,6H,2,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one?
4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one has a molecular weight of 197.23 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one is sourced from PubChem (CID 101440463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).