N-(2-isocyanato-4-methylphenyl)propanamide

C11H12N2O2 — CID 169352363

IUPACN-(2-isocyanato-4-methylphenyl)propanamide
SMILESCCC(=O)Nc1ccc(C)cc1N=C=O
InChIInChI=1S/C11H12N2O2/c1-3-11(15)13-9-5-4-8(2)6-10(9)12-7-14/h4-6H,3H2,1-2H3,(H,13,15)
InChIKeyZTUYFDKYVPLDRJ-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.31
Rot. Bonds3

About N-(2-isocyanato-4-methylphenyl)propanamide

N-(2-isocyanato-4-methylphenyl)propanamide (PubChem CID 169352363) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is N-(2-isocyanato-4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-isocyanato-4-methylphenyl)propanamide
PubChem CID169352363
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC NameN-(2-isocyanato-4-methylphenyl)propanamide
SMILESCCC(=O)Nc1ccc(C)cc1N=C=O
InChIInChI=1S/C11H12N2O2/c1-3-11(15)13-9-5-4-8(2)6-10(9)12-7-14/h4-6H,3H2,1-2H3,(H,13,15)
InChIKeyZTUYFDKYVPLDRJ-UHFFFAOYSA-N
XLogP2.31
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-4-methylphenyl)propanamide
CID 90352566
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
2-isocyanato-4-methylphenol
CID 83382946
ethyl 2-[(2,5-dimethylphenyl)carbamoyloxy]acetate;ethyl 2-hydroxyacetate;2-isocyanato-1,4-dimethylbenzene
CID 158843875
N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 141023535
2-cyano-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]acetamide
CID 168521733
N-[2-[(1-amino-2-chloroethylidene)amino]-4-methylphenyl]pentanamide
CID 169365917
3-chloro-N-[2-(3-chloropropanoylamino)-4-methylphenyl]propanamide
CID 3509027
N-(4-amino-2-methylphenyl)propanamide
CID 839309
N-(2,5-dimethylphenyl)-4-(propanoylamino)benzamide
CID 17257324
N-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-methylphenyl]propanamide
CID 126587630
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928

Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanato-4-methylphenyl)propanamide?
The IUPAC name of N-(2-isocyanato-4-methylphenyl)propanamide (CID 169352363) is N-(2-isocyanato-4-methylphenyl)propanamide.
What is the SMILES notation for N-(2-isocyanato-4-methylphenyl)propanamide?
The canonical SMILES for N-(2-isocyanato-4-methylphenyl)propanamide is CCC(=O)Nc1ccc(C)cc1N=C=O.
What is the InChIKey of N-(2-isocyanato-4-methylphenyl)propanamide?
The InChIKey is ZTUYFDKYVPLDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-11(15)13-9-5-4-8(2)6-10(9)12-7-14/h4-6H,3H2,1-2H3,(H,13,15).
What are the key properties of N-(2-isocyanato-4-methylphenyl)propanamide?
N-(2-isocyanato-4-methylphenyl)propanamide has a molecular weight of 204.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanato-4-methylphenyl)propanamide is sourced from PubChem (CID 169352363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).