1-nitro-3-prop-2-enylcyclohexene

C9H13NO2 — CID 549356

IUPAC1-nitro-3-prop-2-enylcyclohexene
SMILESC=CCC1C=C([N+](=O)[O-])CCC1
InChIInChI=1S/C9H13NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2,7-8H,1,3-6H2
InChIKeySELRVRXYCMZASE-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.52
Rot. Bonds3

About 1-nitro-3-prop-2-enylcyclohexene

1-nitro-3-prop-2-enylcyclohexene (PubChem CID 549356) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-nitro-3-prop-2-enylcyclohexene.

Molecular Properties

Compound Name1-nitro-3-prop-2-enylcyclohexene
PubChem CID549356
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-nitro-3-prop-2-enylcyclohexene
SMILESC=CCC1C=C([N+](=O)[O-])CCC1
InChIInChI=1S/C9H13NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2,7-8H,1,3-6H2
InChIKeySELRVRXYCMZASE-UHFFFAOYSA-N
XLogP2.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.52
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 1-nitro-3-prop-2-enylcyclohexene?
The IUPAC name of 1-nitro-3-prop-2-enylcyclohexene (CID 549356) is 1-nitro-3-prop-2-enylcyclohexene.
What is the SMILES notation for 1-nitro-3-prop-2-enylcyclohexene?
The canonical SMILES for 1-nitro-3-prop-2-enylcyclohexene is C=CCC1C=C([N+](=O)[O-])CCC1.
What is the InChIKey of 1-nitro-3-prop-2-enylcyclohexene?
The InChIKey is SELRVRXYCMZASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2,7-8H,1,3-6H2.
What are the key properties of 1-nitro-3-prop-2-enylcyclohexene?
1-nitro-3-prop-2-enylcyclohexene has a molecular weight of 167.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-prop-2-enylcyclohexene is sourced from PubChem (CID 549356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).