1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile

C9H7N3O2 — CID 163566117

IUPAC1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile
SMILESCC1(C#N)CC=C([N+](=O)[O-])C=C1C#N
InChIInChI=1S/C9H7N3O2/c1-9(6-11)3-2-8(12(13)14)4-7(9)5-10/h2,4H,3H2,1H3
InChIKeyFVIQWBZKRCFJGR-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.53
Rot. Bonds1

About 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile

1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile (PubChem CID 163566117) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile
PubChem CID163566117
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile
SMILESCC1(C#N)CC=C([N+](=O)[O-])C=C1C#N
InChIInChI=1S/C9H7N3O2/c1-9(6-11)3-2-8(12(13)14)4-7(9)5-10/h2,4H,3H2,1H3
InChIKeyFVIQWBZKRCFJGR-UHFFFAOYSA-N
XLogP1.53
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933
5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
1-amino-4-nitrocyclohexa-2,4-dien-1-ol
CID 22002613
6-methyl-3-nitrocyclohexa-1,3-dien-1-amine
CID 88976723
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
3,5-dinitrobenzonitrile
CID 20062
6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
CID 151504306
1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine
CID 141282168
3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 80514161
3-tert-butyl-1-(4-nitrophenyl)cyclobutane-1-carbonitrile
CID 103193782
2-cyano-4-nitrophenolate
CID 15373227

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile?
The IUPAC name of 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile (CID 163566117) is 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile.
What is the SMILES notation for 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile?
The canonical SMILES for 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile is CC1(C#N)CC=C([N+](=O)[O-])C=C1C#N.
What is the InChIKey of 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile?
The InChIKey is FVIQWBZKRCFJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-9(6-11)3-2-8(12(13)14)4-7(9)5-10/h2,4H,3H2,1H3.
What are the key properties of 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile?
1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile has a molecular weight of 189.17 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 163566117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).