2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide

C11H10ClN3O2 — CID 62313877

IUPAC2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
SMILESN#Cc1cccc(CNC(=O)NC(=O)CCl)c1
InChIInChI=1S/C11H10ClN3O2/c12-5-10(16)15-11(17)14-7-9-3-1-2-8(4-9)6-13/h1-4H,5,7H2,(H2,14,15,16,17)
InChIKeyWMSHCOFDXJJFRU-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.12
Rot. Bonds3

About 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide

2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide (PubChem CID 62313877) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
PubChem CID62313877
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
SMILESN#Cc1cccc(CNC(=O)NC(=O)CCl)c1
InChIInChI=1S/C11H10ClN3O2/c12-5-10(16)15-11(17)14-7-9-3-1-2-8(4-9)6-13/h1-4H,5,7H2,(H2,14,15,16,17)
InChIKeyWMSHCOFDXJJFRU-UHFFFAOYSA-N
XLogP1.12
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-cyanophenyl)methylcarbamoylamino]-2-oxoethoxy]acetic acid
CID 62312800
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
CID 54936460
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 47177058
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
(E)-4-[(3-cyanophenyl)methylcarbamoylamino]but-2-enoic acid
CID 112746671

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide?
The IUPAC name of 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide (CID 62313877) is 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide?
The canonical SMILES for 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide is N#Cc1cccc(CNC(=O)NC(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide?
The InChIKey is WMSHCOFDXJJFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-5-10(16)15-11(17)14-7-9-3-1-2-8(4-9)6-13/h1-4H,5,7H2,(H2,14,15,16,17).
What are the key properties of 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide?
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide has a molecular weight of 251.67 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide is sourced from PubChem (CID 62313877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).