1-nitro-5-propylidenecyclohexa-1,3-diene

C9H11NO2 — CID 142637545

IUPAC1-nitro-5-propylidenecyclohexa-1,3-diene
SMILESCCC=C1C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C9H11NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h3-6H,2,7H2,1H3
InChIKeyYFSCHMWENGMNON-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.44
Rot. Bonds2

About 1-nitro-5-propylidenecyclohexa-1,3-diene

1-nitro-5-propylidenecyclohexa-1,3-diene (PubChem CID 142637545) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-nitro-5-propylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name1-nitro-5-propylidenecyclohexa-1,3-diene
PubChem CID142637545
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-nitro-5-propylidenecyclohexa-1,3-diene
SMILESCCC=C1C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C9H11NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h3-6H,2,7H2,1H3
InChIKeyYFSCHMWENGMNON-UHFFFAOYSA-N
XLogP2.44
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(4-nitrocyclopenta-1,3-dien-1-yl)methanamine
CID 118311568
CID 102090471
CID 102090471
1-methyl-5-nitrocyclohepta-1,3,5-triene
CID 142233466
methanol;4-methoxycyclopenta-1,3-diene-1-carbaldehyde;4-nitrocyclopenta-1,3-diene-1-carbaldehyde
CID 158468710
ethyl 2-(1,5-dinitrocyclohexa-2,4-dien-1-yl)acetate
CID 141275337
ethane;1-nitrocyclohexene
CID 123419787
1,2-dimethyl-4-nitrocyclohexa-1,4-diene
CID 11378611
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
4-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 89278893
3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene
CID 129312910
10-methyl-5-nitro-2-azabicyclo[5.5.0]dodeca-1(7),2,4,8,11-pentaen-10-amine
CID 152820385
N-[(dipropylamino)-[(4-methylcyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]-N'-[(dipropylamino)-[(4-nitrocyclopenta-1,3-dien-1-yl)methoxy]phosphoryl]methanediamine
CID 59350882

Frequently Asked Questions

What is the IUPAC name of 1-nitro-5-propylidenecyclohexa-1,3-diene?
The IUPAC name of 1-nitro-5-propylidenecyclohexa-1,3-diene (CID 142637545) is 1-nitro-5-propylidenecyclohexa-1,3-diene.
What is the SMILES notation for 1-nitro-5-propylidenecyclohexa-1,3-diene?
The canonical SMILES for 1-nitro-5-propylidenecyclohexa-1,3-diene is CCC=C1C=CC=C([N+](=O)[O-])C1.
What is the InChIKey of 1-nitro-5-propylidenecyclohexa-1,3-diene?
The InChIKey is YFSCHMWENGMNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h3-6H,2,7H2,1H3.
What are the key properties of 1-nitro-5-propylidenecyclohexa-1,3-diene?
1-nitro-5-propylidenecyclohexa-1,3-diene has a molecular weight of 165.19 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-5-propylidenecyclohexa-1,3-diene is sourced from PubChem (CID 142637545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).