(1-methyl-5-nitroimidazol-2-yl)methyl carbamate

C6H8N4O4 — CID 5094

IUPAC(1-methyl-5-nitroimidazol-2-yl)methyl carbamate
SMILESCn1c([N+](=O)[O-])cnc1COC(N)=O
InChIInChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
InChIKeyPQFRTXSWDXZRRS-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.08
Rot. Bonds3

About (1-methyl-5-nitroimidazol-2-yl)methyl carbamate

(1-methyl-5-nitroimidazol-2-yl)methyl carbamate (PubChem CID 5094) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is (1-methyl-5-nitroimidazol-2-yl)methyl carbamate.

Molecular Properties

Compound Name(1-methyl-5-nitroimidazol-2-yl)methyl carbamate
PubChem CID5094
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name(1-methyl-5-nitroimidazol-2-yl)methyl carbamate
SMILESCn1c([N+](=O)[O-])cnc1COC(N)=O
InChIInChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
InChIKeyPQFRTXSWDXZRRS-UHFFFAOYSA-N
XLogP-0.08
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1-methyl-5-nitroimidazol-2-yl)methyl carbamate?
The IUPAC name of (1-methyl-5-nitroimidazol-2-yl)methyl carbamate (CID 5094) is (1-methyl-5-nitroimidazol-2-yl)methyl carbamate.
What is the SMILES notation for (1-methyl-5-nitroimidazol-2-yl)methyl carbamate?
The canonical SMILES for (1-methyl-5-nitroimidazol-2-yl)methyl carbamate is Cn1c([N+](=O)[O-])cnc1COC(N)=O.
What is the InChIKey of (1-methyl-5-nitroimidazol-2-yl)methyl carbamate?
The InChIKey is PQFRTXSWDXZRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11).
What are the key properties of (1-methyl-5-nitroimidazol-2-yl)methyl carbamate?
(1-methyl-5-nitroimidazol-2-yl)methyl carbamate has a molecular weight of 200.15 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-nitroimidazol-2-yl)methyl carbamate is sourced from PubChem (CID 5094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).