2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide

C9H12ClN3O — CID 66119152

IUPAC2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide
SMILESCn1cncc1C(Cl)C(=O)NC1CC1
InChIInChI=1S/C9H12ClN3O/c1-13-5-11-4-7(13)8(10)9(14)12-6-2-3-6/h4-6,8H,2-3H2,1H3,(H,12,14)
InChIKeyNPVCQWMWWSZLTP-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.98
Rot. Bonds3

About 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide

2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide (PubChem CID 66119152) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide
PubChem CID66119152
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide
SMILESCn1cncc1C(Cl)C(=O)NC1CC1
InChIInChI=1S/C9H12ClN3O/c1-13-5-11-4-7(13)8(10)9(14)12-6-2-3-6/h4-6,8H,2-3H2,1H3,(H,12,14)
InChIKeyNPVCQWMWWSZLTP-UHFFFAOYSA-N
XLogP0.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide?
The IUPAC name of 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide (CID 66119152) is 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide is Cn1cncc1C(Cl)C(=O)NC1CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide?
The InChIKey is NPVCQWMWWSZLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-13-5-11-4-7(13)8(10)9(14)12-6-2-3-6/h4-6,8H,2-3H2,1H3,(H,12,14).
What are the key properties of 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide?
2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide has a molecular weight of 213.67 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-2-(3-methylimidazol-4-yl)acetamide is sourced from PubChem (CID 66119152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).