1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol

C9H15ClN4O3 — CID 14621556

IUPAC1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol
SMILESCc1nc([N+](=O)[O-])cn1CC(O)CNCCCl
InChIInChI=1S/C9H15ClN4O3/c1-7-12-9(14(16)17)6-13(7)5-8(15)4-11-3-2-10/h6,8,11,15H,2-5H2,1H3
InChIKeyVKHBVTLKVSQNJU-UHFFFAOYSA-N
MW262.70 g/mol
LogP0.29
Rot. Bonds7

About 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol

1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol (PubChem CID 14621556) has the molecular formula C9H15ClN4O3 and a molecular weight of 262.70 g/mol. Its IUPAC name is 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol
PubChem CID14621556
Molecular FormulaC9H15ClN4O3
Molecular Weight262.70 g/mol
Exact Mass262.08
IUPAC Name1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol
SMILESCc1nc([N+](=O)[O-])cn1CC(O)CNCCCl
InChIInChI=1S/C9H15ClN4O3/c1-7-12-9(14(16)17)6-13(7)5-8(15)4-11-3-2-10/h6,8,11,15H,2-5H2,1H3
InChIKeyVKHBVTLKVSQNJU-UHFFFAOYSA-N
XLogP0.29
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol (CID 14621556) is 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol is Cc1nc([N+](=O)[O-])cn1CC(O)CNCCCl.
What is the InChIKey of 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is VKHBVTLKVSQNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O3/c1-7-12-9(14(16)17)6-13(7)5-8(15)4-11-3-2-10/h6,8,11,15H,2-5H2,1H3.
What are the key properties of 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol?
1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 262.70 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 14621556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).