4-nitro-4-prop-1-en-2-ylcyclohexene

C9H13NO2 — CID 71442673

IUPAC4-nitro-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1([N+](=O)[O-])CC=CCC1
InChIInChI=1S/C9H13NO2/c1-8(2)9(10(11)12)6-4-3-5-7-9/h3-4H,1,5-7H2,2H3
InChIKeySJOPPTILQKAERJ-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.32
Rot. Bonds2

About 4-nitro-4-prop-1-en-2-ylcyclohexene

4-nitro-4-prop-1-en-2-ylcyclohexene (PubChem CID 71442673) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-nitro-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name4-nitro-4-prop-1-en-2-ylcyclohexene
PubChem CID71442673
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-nitro-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1([N+](=O)[O-])CC=CCC1
InChIInChI=1S/C9H13NO2/c1-8(2)9(10(11)12)6-4-3-5-7-9/h3-4H,1,5-7H2,2H3
InChIKeySJOPPTILQKAERJ-UHFFFAOYSA-N
XLogP2.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of 4-nitro-4-prop-1-en-2-ylcyclohexene (CID 71442673) is 4-nitro-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for 4-nitro-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for 4-nitro-4-prop-1-en-2-ylcyclohexene is C=C(C)C1([N+](=O)[O-])CC=CCC1.
What is the InChIKey of 4-nitro-4-prop-1-en-2-ylcyclohexene?
The InChIKey is SJOPPTILQKAERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(2)9(10(11)12)6-4-3-5-7-9/h3-4H,1,5-7H2,2H3.
What are the key properties of 4-nitro-4-prop-1-en-2-ylcyclohexene?
4-nitro-4-prop-1-en-2-ylcyclohexene has a molecular weight of 167.21 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 71442673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).