1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride

C7H11Cl2N3O3 — CID 175367446

IUPAC1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride
SMILESCc1nc(CC(O)CCl)c([N+](=O)[O-])[nH]1.Cl
InChIInChI=1S/C7H10ClN3O3.ClH/c1-4-9-6(2-5(12)3-8)7(10-4)11(13)14;/h5,12H,2-3H2,1H3,(H,9,10);1H
InChIKeyWJNJUNIAHNJGQR-UHFFFAOYSA-N
MW256.09 g/mol
LogP1.19
Rot. Bonds4

About 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride

1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride (PubChem CID 175367446) has the molecular formula C7H11Cl2N3O3 and a molecular weight of 256.09 g/mol. Its IUPAC name is 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride
PubChem CID175367446
Molecular FormulaC7H11Cl2N3O3
Molecular Weight256.09 g/mol
Exact Mass255.02
IUPAC Name1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride
SMILESCc1nc(CC(O)CCl)c([N+](=O)[O-])[nH]1.Cl
InChIInChI=1S/C7H10ClN3O3.ClH/c1-4-9-6(2-5(12)3-8)7(10-4)11(13)14;/h5,12H,2-3H2,1H3,(H,9,10);1H
InChIKeyWJNJUNIAHNJGQR-UHFFFAOYSA-N
XLogP1.19
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride (CID 175367446) is 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride is Cc1nc(CC(O)CCl)c([N+](=O)[O-])[nH]1.Cl.
What is the InChIKey of 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride?
The InChIKey is WJNJUNIAHNJGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O3.ClH/c1-4-9-6(2-5(12)3-8)7(10-4)11(13)14;/h5,12H,2-3H2,1H3,(H,9,10);1H.
What are the key properties of 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride?
1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride has a molecular weight of 256.09 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 175367446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).