3-isocyano-5-methylbenzonitrile

C9H6N2 — CID 58369567

IUPAC3-isocyano-5-methylbenzonitrile
SMILES[C-]#[N+]c1cc(C)cc(C#N)c1
InChIInChI=1S/C9H6N2/c1-7-3-8(6-10)5-9(4-7)11-2/h3-5H,1H3
InChIKeyUKCBKJDDKOJCBP-UHFFFAOYSA-N
MW142.16 g/mol
LogP2.42
Rot. Bonds

About 3-isocyano-5-methylbenzonitrile

3-isocyano-5-methylbenzonitrile (PubChem CID 58369567) has the molecular formula C9H6N2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 3-isocyano-5-methylbenzonitrile.

Molecular Properties

Compound Name3-isocyano-5-methylbenzonitrile
PubChem CID58369567
Molecular FormulaC9H6N2
Molecular Weight142.16 g/mol
Exact Mass142.05
IUPAC Name3-isocyano-5-methylbenzonitrile
SMILES[C-]#[N+]c1cc(C)cc(C#N)c1
InChIInChI=1S/C9H6N2/c1-7-3-8(6-10)5-9(4-7)11-2/h3-5H,1H3
InChIKeyUKCBKJDDKOJCBP-UHFFFAOYSA-N
XLogP2.42
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-isocyano-5-methylbenzonitrile 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

5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
CID 58299044
3-(bromomethyl)-5-isocyanobenzonitrile
CID 58369533
ethane;3-isocyanobenzonitrile
CID 91199216
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 176589195
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
CID 158152650
1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene
CID 158654233
3-(2-hydroxyethyl)-5-methylbenzonitrile
CID 70065203
4-[32-(4-isocyano-2,6-dimethylphenyl)-7,25-bis(2,4,6-trimethylphenyl)-14-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11(38),12,14,16,18,20,23,25,27,29(37),30,32,34-nonadecaenyl]-3,5-dimethylbenzonitrile
CID 156667131
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
3-methyl-5-methylsulfonylbenzonitrile
CID 58503757
3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
CID 166038644
4-(4-isocyanophenyl)benzonitrile
CID 22899905

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-methylbenzonitrile?
The IUPAC name of 3-isocyano-5-methylbenzonitrile (CID 58369567) is 3-isocyano-5-methylbenzonitrile.
What is the SMILES notation for 3-isocyano-5-methylbenzonitrile?
The canonical SMILES for 3-isocyano-5-methylbenzonitrile is [C-]#[N+]c1cc(C)cc(C#N)c1.
What is the InChIKey of 3-isocyano-5-methylbenzonitrile?
The InChIKey is UKCBKJDDKOJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2/c1-7-3-8(6-10)5-9(4-7)11-2/h3-5H,1H3.
What are the key properties of 3-isocyano-5-methylbenzonitrile?
3-isocyano-5-methylbenzonitrile has a molecular weight of 142.16 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-methylbenzonitrile is sourced from PubChem (CID 58369567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).