3-methylbenzene-1,2,4-tricarbonitrile

C10H5N3 — CID 54234334

IUPAC3-methylbenzene-1,2,4-tricarbonitrile
SMILESCc1c(C#N)ccc(C#N)c1C#N
InChIInChI=1S/C10H5N3/c1-7-8(4-11)2-3-9(5-12)10(7)6-13/h2-3H,1H3
InChIKeyJIEVAEHRUKLDSY-UHFFFAOYSA-N
MW167.17 g/mol
LogP1.61
Rot. Bonds

About 3-methylbenzene-1,2,4-tricarbonitrile

3-methylbenzene-1,2,4-tricarbonitrile (PubChem CID 54234334) has the molecular formula C10H5N3 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-methylbenzene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name3-methylbenzene-1,2,4-tricarbonitrile
PubChem CID54234334
Molecular FormulaC10H5N3
Molecular Weight167.17 g/mol
Exact Mass167.05
IUPAC Name3-methylbenzene-1,2,4-tricarbonitrile
SMILESCc1c(C#N)ccc(C#N)c1C#N
InChIInChI=1S/C10H5N3/c1-7-8(4-11)2-3-9(5-12)10(7)6-13/h2-3H,1H3
InChIKeyJIEVAEHRUKLDSY-UHFFFAOYSA-N
XLogP1.61
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
4-methyl-2-oxobenzimidazole-5-carbonitrile
CID 150834155
3,6-diethynylbenzene-1,2-dicarbonitrile
CID 122211828
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2,8-dimethyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 82405719
3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
CID 176917652
4-cyano-2,3-dimethylbenzenesulfonic acid
CID 171775492
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
2-ethynyl-3-methylbenzonitrile
CID 173092424
3-chloro-4-sulfanylbenzene-1,2-dicarbonitrile
CID 139641622
4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzene-1,2,4-tricarbonitrile?
The IUPAC name of 3-methylbenzene-1,2,4-tricarbonitrile (CID 54234334) is 3-methylbenzene-1,2,4-tricarbonitrile.
What is the SMILES notation for 3-methylbenzene-1,2,4-tricarbonitrile?
The canonical SMILES for 3-methylbenzene-1,2,4-tricarbonitrile is Cc1c(C#N)ccc(C#N)c1C#N.
What is the InChIKey of 3-methylbenzene-1,2,4-tricarbonitrile?
The InChIKey is JIEVAEHRUKLDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3/c1-7-8(4-11)2-3-9(5-12)10(7)6-13/h2-3H,1H3.
What are the key properties of 3-methylbenzene-1,2,4-tricarbonitrile?
3-methylbenzene-1,2,4-tricarbonitrile has a molecular weight of 167.17 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzene-1,2,4-tricarbonitrile is sourced from PubChem (CID 54234334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).