(2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate

C13H11Cl2N3O4 — CID 714805

IUPAC(2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate
SMILESCc1nc([N+](=O)[O-])c(C(=O)OCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C13H11Cl2N3O4/c1-7-16-12(18(20)21)11(17(7)2)13(19)22-6-8-3-4-9(14)5-10(8)15/h3-5H,6H2,1-2H3
InChIKeyKCSHRPGZZCCPOK-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.30
Rot. Bonds4

About (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate

(2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate (PubChem CID 714805) has the molecular formula C13H11Cl2N3O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate
PubChem CID714805
Molecular FormulaC13H11Cl2N3O4
Molecular Weight344.15 g/mol
Exact Mass343.01
IUPAC Name(2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate
SMILESCc1nc([N+](=O)[O-])c(C(=O)OCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C13H11Cl2N3O4/c1-7-16-12(18(20)21)11(17(7)2)13(19)22-6-8-3-4-9(14)5-10(8)15/h3-5H,6H2,1-2H3
InChIKeyKCSHRPGZZCCPOK-UHFFFAOYSA-N
XLogP3.30
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.30
H-Bond Donors ≤ 50
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 (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate?
The IUPAC name of (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate (CID 714805) is (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate is Cc1nc([N+](=O)[O-])c(C(=O)OCc2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate?
The InChIKey is KCSHRPGZZCCPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O4/c1-7-16-12(18(20)21)11(17(7)2)13(19)22-6-8-3-4-9(14)5-10(8)15/h3-5H,6H2,1-2H3.
What are the key properties of (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate?
(2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate has a molecular weight of 344.15 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate is sourced from PubChem (CID 714805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).