(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

C7H10ClN3O3 — CID 6541429

IUPAC(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1C[C@H](O)CCl
InChIInChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1
InChIKeyIPWKIXLWTCNBKN-ZCFIWIBFSA-N
MW219.63 g/mol
LogP0.70
Rot. Bonds4

About (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 6541429) has the molecular formula C7H10ClN3O3 and a molecular weight of 219.63 g/mol. Its IUPAC name is (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID6541429
Molecular FormulaC7H10ClN3O3
Molecular Weight219.63 g/mol
Exact Mass219.04
IUPAC Name(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1C[C@H](O)CCl
InChIInChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1
InChIKeyIPWKIXLWTCNBKN-ZCFIWIBFSA-N
XLogP0.70
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 6541429) is (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl.
What is the InChIKey of (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is IPWKIXLWTCNBKN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1.
What are the key properties of (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 219.63 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 6541429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).