2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate

C14H13N3O5 — CID 10542447

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C14H13N3O5/c1-10-15-8-13(17(20)21)16(10)6-7-22-14(19)12-4-2-11(9-18)3-5-12/h2-5,8-9H,6-7H2,1H3
InChIKeyMZLGXNVDVXYCHK-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.77
Rot. Bonds6

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate (PubChem CID 10542447) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
PubChem CID10542447
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C14H13N3O5/c1-10-15-8-13(17(20)21)16(10)6-7-22-14(19)12-4-2-11(9-18)3-5-12/h2-5,8-9H,6-7H2,1H3
InChIKeyMZLGXNVDVXYCHK-UHFFFAOYSA-N
XLogP1.77
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 47065433
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate
CID 44606732

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate (CID 10542447) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(C=O)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate?
The InChIKey is MZLGXNVDVXYCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-10-15-8-13(17(20)21)16(10)6-7-22-14(19)12-4-2-11(9-18)3-5-12/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate has a molecular weight of 303.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 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 4-formylbenzoate is sourced from PubChem (CID 10542447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).