2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide

C8H11ClN4O2 — CID 130756450

IUPAC2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide
SMILESCn1cncc1CNC(=O)NC(=O)CCl
InChIInChI=1S/C8H11ClN4O2/c1-13-5-10-3-6(13)4-11-8(15)12-7(14)2-9/h3,5H,2,4H2,1H3,(H2,11,12,14,15)
InChIKeyHEYQGBLUKPEQFN-UHFFFAOYSA-N
MW230.66 g/mol
LogP-0.02
Rot. Bonds3

About 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide

2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide (PubChem CID 130756450) has the molecular formula C8H11ClN4O2 and a molecular weight of 230.66 g/mol. Its IUPAC name is 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide
PubChem CID130756450
Molecular FormulaC8H11ClN4O2
Molecular Weight230.66 g/mol
Exact Mass230.06
IUPAC Name2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide
SMILESCn1cncc1CNC(=O)NC(=O)CCl
InChIInChI=1S/C8H11ClN4O2/c1-13-5-10-3-6(13)4-11-8(15)12-7(14)2-9/h3,5H,2,4H2,1H3,(H2,11,12,14,15)
InChIKeyHEYQGBLUKPEQFN-UHFFFAOYSA-N
XLogP-0.02
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.66
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide?
The IUPAC name of 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide (CID 130756450) is 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide?
The canonical SMILES for 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide is Cn1cncc1CNC(=O)NC(=O)CCl.
What is the InChIKey of 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide?
The InChIKey is HEYQGBLUKPEQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O2/c1-13-5-10-3-6(13)4-11-8(15)12-7(14)2-9/h3,5H,2,4H2,1H3,(H2,11,12,14,15).
What are the key properties of 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide?
2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide has a molecular weight of 230.66 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide is sourced from PubChem (CID 130756450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).