N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide

C10H9ClN2O — CID 108814646

IUPACN-(3-chloro-2-methylphenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C10H9ClN2O/c1-7-8(11)4-3-5-9(7)13-10(14)6-12-2/h3-5H,6H2,1H3,(H,13,14)
InChIKeyOODDAJIYMVQSRC-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.51
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide

N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide (PubChem CID 108814646) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-isocyanoacetamide
PubChem CID108814646
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC NameN-(3-chloro-2-methylphenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C10H9ClN2O/c1-7-8(11)4-3-5-9(7)13-10(14)6-12-2/h3-5H,6H2,1H3,(H,13,14)
InChIKeyOODDAJIYMVQSRC-UHFFFAOYSA-N
XLogP2.51
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.51
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,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N-(2,6-dichlorophenyl)-2-isocyanoacetamide
CID 108814859
N'-(3-chloro-2-methylphenyl)-N-(3-chlorophenyl)propanediamide
CID 108954940
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N'-tert-butyl-N-(3-chloro-2-methylphenyl)propanediamide
CID 108951471
N'-(3-chloro-2-methylphenyl)-N-(4-chlorophenyl)propanediamide
CID 108955010
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-N',N'-diethylpropanediamide
CID 108951094
N-(3-chloro-2-methylphenyl)-2-(2,3-dichloroanilino)acetamide
CID 33162844

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide (CID 108814646) is N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide is [C-]#[N+]CC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide?
The InChIKey is OODDAJIYMVQSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-7-8(11)4-3-5-9(7)13-10(14)6-12-2/h3-5H,6H2,1H3,(H,13,14).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide?
N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide has a molecular weight of 208.65 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-isocyanoacetamide is sourced from PubChem (CID 108814646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).