N-cyano-3-methylbenzamide

C9H8N2O — CID 79195079

IUPACN-cyano-3-methylbenzamide
SMILESCc1cccc(C(=O)NC#N)c1
InChIInChI=1S/C9H8N2O/c1-7-3-2-4-8(5-7)9(12)11-6-10/h2-5H,1H3,(H,11,12)
InChIKeyQCFTUWAJEWZSSW-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.21
Rot. Bonds1

About N-cyano-3-methylbenzamide

N-cyano-3-methylbenzamide (PubChem CID 79195079) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is N-cyano-3-methylbenzamide.

Molecular Properties

Compound NameN-cyano-3-methylbenzamide
PubChem CID79195079
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC NameN-cyano-3-methylbenzamide
SMILESCc1cccc(C(=O)NC#N)c1
InChIInChI=1S/C9H8N2O/c1-7-3-2-4-8(5-7)9(12)11-6-10/h2-5H,1H3,(H,11,12)
InChIKeyQCFTUWAJEWZSSW-UHFFFAOYSA-N
XLogP1.21
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
N-[cyano-(4-fluorophenyl)methyl]-3-methylbenzamide
CID 78631291
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
bis(3-methylphenyl)methanone
CID 17848
3-methyl-N-methylsulfonylbenzamide
CID 18331681
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-methylsulfinylbenzamide
CID 122549811
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
N-(2,6-dichlorophenyl)-3-methylbenzamide;hydrate
CID 51058525
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
methyl 2-[(3-methylbenzoyl)amino]prop-2-enoate
CID 123522259
3-methylbenzoic acid
CID 7418

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-methylbenzamide?
The IUPAC name of N-cyano-3-methylbenzamide (CID 79195079) is N-cyano-3-methylbenzamide.
What is the SMILES notation for N-cyano-3-methylbenzamide?
The canonical SMILES for N-cyano-3-methylbenzamide is Cc1cccc(C(=O)NC#N)c1.
What is the InChIKey of N-cyano-3-methylbenzamide?
The InChIKey is QCFTUWAJEWZSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-7-3-2-4-8(5-7)9(12)11-6-10/h2-5H,1H3,(H,11,12).
What are the key properties of N-cyano-3-methylbenzamide?
N-cyano-3-methylbenzamide has a molecular weight of 160.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-methylbenzamide is sourced from PubChem (CID 79195079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).