N-(4-chlorophenyl)-2-isocyanoacetamide

C9H7ClN2O — CID 21020449

IUPACN-(4-chlorophenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2O/c1-11-6-9(13)12-8-4-2-7(10)3-5-8/h2-5H,6H2,(H,12,13)
InChIKeyYIVJZHCTMQNOJQ-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.20
Rot. Bonds2

About N-(4-chlorophenyl)-2-isocyanoacetamide

N-(4-chlorophenyl)-2-isocyanoacetamide (PubChem CID 21020449) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-isocyanoacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-isocyanoacetamide
PubChem CID21020449
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC NameN-(4-chlorophenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2O/c1-11-6-9(13)12-8-4-2-7(10)3-5-8/h2-5H,6H2,(H,12,13)
InChIKeyYIVJZHCTMQNOJQ-UHFFFAOYSA-N
XLogP2.20
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.20
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(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
N-(2,4-dichlorophenyl)-2-isocyanoacetamide
CID 108814659
2-[2-(4-chloroanilino)-2-oxoethoxy]-N-phenylacetamide
CID 35270563
N-(4-chlorophenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955063
3-chloro-N-(4-chlorophenyl)butanamide
CID 10681053
(3Z)-3-amino-N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 5371621
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225
4-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 37474850
2-chloro-N-[4-(4-chlorophenoxy)phenyl]acetamide
CID 2782070
N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
N-(4-acetamidophenyl)-2-(4-chloroanilino)acetamide
CID 2604426
N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 2764778

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-isocyanoacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-isocyanoacetamide (CID 21020449) is N-(4-chlorophenyl)-2-isocyanoacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-isocyanoacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-isocyanoacetamide is [C-]#[N+]CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-isocyanoacetamide?
The InChIKey is YIVJZHCTMQNOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c1-11-6-9(13)12-8-4-2-7(10)3-5-8/h2-5H,6H2,(H,12,13).
What are the key properties of N-(4-chlorophenyl)-2-isocyanoacetamide?
N-(4-chlorophenyl)-2-isocyanoacetamide has a molecular weight of 194.62 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-isocyanoacetamide is sourced from PubChem (CID 21020449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).