2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate

C10H13Cl3N4O5 — CID 3430762

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate
SMILESCOC(NC(=O)OCCn1c([N+](=O)[O-])cnc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3N4O5/c1-6-14-5-7(17(19)20)16(6)3-4-22-9(18)15-8(21-2)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,15,18)
InChIKeyDBTPCSVSLJRQDP-UHFFFAOYSA-N
MW375.60 g/mol
LogP2.17
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate (PubChem CID 3430762) has the molecular formula C10H13Cl3N4O5 and a molecular weight of 375.60 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate
PubChem CID3430762
Molecular FormulaC10H13Cl3N4O5
Molecular Weight375.60 g/mol
Exact Mass374.00
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate
SMILESCOC(NC(=O)OCCn1c([N+](=O)[O-])cnc1C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3N4O5/c1-6-14-5-7(17(19)20)16(6)3-4-22-9(18)15-8(21-2)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,15,18)
InChIKeyDBTPCSVSLJRQDP-UHFFFAOYSA-N
XLogP2.17
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate (CID 3430762) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate is COC(NC(=O)OCCn1c([N+](=O)[O-])cnc1C)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate?
The InChIKey is DBTPCSVSLJRQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3N4O5/c1-6-14-5-7(17(19)20)16(6)3-4-22-9(18)15-8(21-2)10(11,12)13/h5,8H,3-4H2,1-2H3,(H,15,18).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(2,2,2-trichloro-1-methoxyethyl)carbamate has a molecular weight of 375.60 g/mol, XLogP of 2.17, 6 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 N-(2,2,2-trichloro-1-methoxyethyl)carbamate is sourced from PubChem (CID 3430762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).