(5S)-1-nitro-5-prop-2-enylcyclohexene

C9H13NO2 — CID 175808843

IUPAC(5S)-1-nitro-5-prop-2-enylcyclohexene
SMILESC=CC[C@@H]1CCC=C([N+](=O)[O-])C1
InChIInChI=1S/C9H13NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2,6,8H,1,3-5,7H2/t8-/m1/s1
InChIKeySIMGMVMMFLWDDE-MRVPVSSYSA-N
MW167.21 g/mol
LogP2.52
Rot. Bonds3

About (5S)-1-nitro-5-prop-2-enylcyclohexene

(5S)-1-nitro-5-prop-2-enylcyclohexene (PubChem CID 175808843) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (5S)-1-nitro-5-prop-2-enylcyclohexene.

Molecular Properties

Compound Name(5S)-1-nitro-5-prop-2-enylcyclohexene
PubChem CID175808843
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(5S)-1-nitro-5-prop-2-enylcyclohexene
SMILESC=CC[C@@H]1CCC=C([N+](=O)[O-])C1
InChIInChI=1S/C9H13NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2,6,8H,1,3-5,7H2/t8-/m1/s1
InChIKeySIMGMVMMFLWDDE-MRVPVSSYSA-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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Related Compounds

[(1R)-3-nitrocyclohex-3-en-1-yl]methanol
CID 175866155
4-prop-2-enyloxan-2-one
CID 10558704
1-prop-2-enyl-4-(4-prop-2-enylcyclohexyl)cyclohexane
CID 18724330
2-hydroxy-6-prop-2-enylcyclohex-2-en-1-one
CID 86084588
(1E)-1,5,6-trimethyl-8-prop-2-enylcyclodecene
CID 145286517
1,4-bis[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 173416619
1-nitrocyclooctene
CID 54042772
ethane;1-nitrocyclohexene
CID 123419787
buta-1,3-diene;4-(cyclohex-3-en-1-ylmethyl)cyclohexene;4-prop-2-enylcyclohexene
CID 165057381
1-oxido-4-prop-2-enylazetidin-1-ium-2-one
CID 88721664
2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
CID 173081121
3-methylidene-5-prop-2-enylcyclohexene
CID 15196946

Frequently Asked Questions

What is the IUPAC name of (5S)-1-nitro-5-prop-2-enylcyclohexene?
The IUPAC name of (5S)-1-nitro-5-prop-2-enylcyclohexene (CID 175808843) is (5S)-1-nitro-5-prop-2-enylcyclohexene.
What is the SMILES notation for (5S)-1-nitro-5-prop-2-enylcyclohexene?
The canonical SMILES for (5S)-1-nitro-5-prop-2-enylcyclohexene is C=CC[C@@H]1CCC=C([N+](=O)[O-])C1.
What is the InChIKey of (5S)-1-nitro-5-prop-2-enylcyclohexene?
The InChIKey is SIMGMVMMFLWDDE-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2,6,8H,1,3-5,7H2/t8-/m1/s1.
What are the key properties of (5S)-1-nitro-5-prop-2-enylcyclohexene?
(5S)-1-nitro-5-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 (5S)-1-nitro-5-prop-2-enylcyclohexene is sourced from PubChem (CID 175808843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).