2-isocyano-N-[(4-methylphenyl)methyl]acetamide

C11H12N2O — CID 59099004

IUPAC2-isocyano-N-[(4-methylphenyl)methyl]acetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C11H12N2O/c1-9-3-5-10(6-4-9)7-13-11(14)8-12-2/h3-6H,7-8H2,1H3,(H,13,14)
InChIKeyBVWRYDYZUBPNHK-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.53
Rot. Bonds3

About 2-isocyano-N-[(4-methylphenyl)methyl]acetamide

2-isocyano-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 59099004) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-isocyano-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-isocyano-N-[(4-methylphenyl)methyl]acetamide
PubChem CID59099004
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-isocyano-N-[(4-methylphenyl)methyl]acetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C11H12N2O/c1-9-3-5-10(6-4-9)7-13-11(14)8-12-2/h3-6H,7-8H2,1H3,(H,13,14)
InChIKeyBVWRYDYZUBPNHK-UHFFFAOYSA-N
XLogP1.53
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-isocyanoacetamide;ethane
CID 91010012
N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid
CID 162136507
N-[(4-methylphenyl)methyl]butanamide
CID 835678
N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
CID 59099086
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
2-azido-N-[(4-methylphenyl)methyl]acetamide
CID 52940391
N-[(4-methylphenyl)methyl]but-3-ynamide
CID 164657026
N',N'-diethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945744
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944
3-amino-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 64686332
N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide
CID 101429120

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-isocyano-N-[(4-methylphenyl)methyl]acetamide (CID 59099004) is 2-isocyano-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-isocyano-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-isocyano-N-[(4-methylphenyl)methyl]acetamide is [C-]#[N+]CC(=O)NCc1ccc(C)cc1.
What is the InChIKey of 2-isocyano-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is BVWRYDYZUBPNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-9-3-5-10(6-4-9)7-13-11(14)8-12-2/h3-6H,7-8H2,1H3,(H,13,14).
What are the key properties of 2-isocyano-N-[(4-methylphenyl)methyl]acetamide?
2-isocyano-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 188.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 59099004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).