1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol

C7H11ClN3O2+ — CID 142223508

IUPAC1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol
SMILESCc1[nH]cc(N=O)[n+]1CC(O)CCl
InChIInChI=1S/C7H10ClN3O2/c1-5-9-3-7(10-13)11(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/p+1
InChIKeyWIKRCFQUWSSUQC-UHFFFAOYSA-O
MW204.64 g/mol
LogP0.61
Rot. Bonds4

About 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol

1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol (PubChem CID 142223508) has the molecular formula C7H11ClN3O2+ and a molecular weight of 204.64 g/mol. Its IUPAC name is 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol
PubChem CID142223508
Molecular FormulaC7H11ClN3O2+
Molecular Weight204.64 g/mol
Exact Mass204.05
IUPAC Name1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol
SMILESCc1[nH]cc(N=O)[n+]1CC(O)CCl
InChIInChI=1S/C7H10ClN3O2/c1-5-9-3-7(10-13)11(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/p+1
InChIKeyWIKRCFQUWSSUQC-UHFFFAOYSA-O
XLogP0.61
TPSA69.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.64
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol (CID 142223508) is 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol is Cc1[nH]cc(N=O)[n+]1CC(O)CCl.
What is the InChIKey of 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol?
The InChIKey is WIKRCFQUWSSUQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10ClN3O2/c1-5-9-3-7(10-13)11(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/p+1.
What are the key properties of 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol?
1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol has a molecular weight of 204.64 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methyl-4-nitroso-1H-imidazol-3-ium-3-yl)propan-2-ol is sourced from PubChem (CID 142223508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).