1-cyclohex-3-en-1-yl-2-nitroethanone

C8H11NO3 — CID 130676211

IUPAC1-cyclohex-3-en-1-yl-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])C1CC=CCC1
InChIInChI=1S/C8H11NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-2,7H,3-6H2
InChIKeyZVVVVNIZPOGOKR-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.19
Rot. Bonds3

About 1-cyclohex-3-en-1-yl-2-nitroethanone

1-cyclohex-3-en-1-yl-2-nitroethanone (PubChem CID 130676211) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-2-nitroethanone.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-2-nitroethanone
PubChem CID130676211
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-cyclohex-3-en-1-yl-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])C1CC=CCC1
InChIInChI=1S/C8H11NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-2,7H,3-6H2
InChIKeyZVVVVNIZPOGOKR-UHFFFAOYSA-N
XLogP1.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.19
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'}

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Related Compounds

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CID 89079848
cadmium(2+);bis(cyclohex-3-ene-1-carboxylate)
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1-[(1R)-cyclohex-3-en-1-yl]ethanone
CID 15562643
(3E,7Z)-cyclodeca-3,7-diene-1-carboxylic acid
CID 177407584
ethyl 3-cyclohex-3-en-1-yl-3-oxopropanoate
CID 102362689
1-cyclooct-3-en-1-ylethanone
CID 66747175
1-[(1R,3Z)-cyclooct-3-en-1-yl]ethanone
CID 175990240
di(cyclopent-3-en-1-yl)methanone
CID 172856015
(1R)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983299
(1S)-N'-(cyclopentanecarbonyl)cyclohex-3-ene-1-carbohydrazide
CID 51983300
methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate
CID 51873205
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7949108

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-2-nitroethanone?
The IUPAC name of 1-cyclohex-3-en-1-yl-2-nitroethanone (CID 130676211) is 1-cyclohex-3-en-1-yl-2-nitroethanone.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-2-nitroethanone?
The canonical SMILES for 1-cyclohex-3-en-1-yl-2-nitroethanone is O=C(C[N+](=O)[O-])C1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-2-nitroethanone?
The InChIKey is ZVVVVNIZPOGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-2,7H,3-6H2.
What are the key properties of 1-cyclohex-3-en-1-yl-2-nitroethanone?
1-cyclohex-3-en-1-yl-2-nitroethanone has a molecular weight of 169.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-2-nitroethanone is sourced from PubChem (CID 130676211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).