2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate

C6H10N4O5S — CID 72712917

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate
SMILESCc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O
InChIInChI=1S/C6H10N4O5S/c1-5-8-4-6(10(11)12)9(5)2-3-15-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
InChIKeyPBAHHCUVLKOILA-UHFFFAOYSA-N
MW250.24 g/mol
LogP-0.68
Rot. Bonds5

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate (PubChem CID 72712917) has the molecular formula C6H10N4O5S and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate
PubChem CID72712917
Molecular FormulaC6H10N4O5S
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate
SMILESCc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O
InChIInChI=1S/C6H10N4O5S/c1-5-8-4-6(10(11)12)9(5)2-3-15-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
InChIKeyPBAHHCUVLKOILA-UHFFFAOYSA-N
XLogP-0.68
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate (CID 72712917) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate is Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate?
The InChIKey is PBAHHCUVLKOILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O5S/c1-5-8-4-6(10(11)12)9(5)2-3-15-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate has a molecular weight of 250.24 g/mol, XLogP of -0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl sulfamate is sourced from PubChem (CID 72712917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).