1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride

C8H14Cl2N4O3 — CID 14621549

IUPAC1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1nccn1CC(O)CNCCCl
InChIInChI=1S/C8H13ClN4O3.ClH/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16;/h3-4,7,10,14H,1-2,5-6H2;1H
InChIKeyWFSKKBITWJAQAH-UHFFFAOYSA-N
MW285.13 g/mol
LogP0.40
Rot. Bonds7

About 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride

1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride (PubChem CID 14621549) has the molecular formula C8H14Cl2N4O3 and a molecular weight of 285.13 g/mol. Its IUPAC name is 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
PubChem CID14621549
Molecular FormulaC8H14Cl2N4O3
Molecular Weight285.13 g/mol
Exact Mass284.04
IUPAC Name1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1nccn1CC(O)CNCCCl
InChIInChI=1S/C8H13ClN4O3.ClH/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16;/h3-4,7,10,14H,1-2,5-6H2;1H
InChIKeyWFSKKBITWJAQAH-UHFFFAOYSA-N
XLogP0.40
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 50.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride (CID 14621549) is 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride is Cl.O=[N+]([O-])c1nccn1CC(O)CNCCCl.
What is the InChIKey of 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is WFSKKBITWJAQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O3.ClH/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16;/h3-4,7,10,14H,1-2,5-6H2;1H.
What are the key properties of 1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
1-(2-chloroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 285.13 g/mol, XLogP of 0.40, 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-nitroimidazol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 14621549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).