(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid

C10H11N3O6 — CID 16645655

IUPAC(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H11N3O6/c1-7-11-6-8(13(17)18)12(7)4-5-19-10(16)3-2-9(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)/b3-2-
InChIKeyBZTICTOXFPBZSX-IHWYPQMZSA-N
MW269.21 g/mol
LogP0.28
Rot. Bonds6

About (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid

(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid (PubChem CID 16645655) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
PubChem CID16645655
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H11N3O6/c1-7-11-6-8(13(17)18)12(7)4-5-19-10(16)3-2-9(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)/b3-2-
InChIKeyBZTICTOXFPBZSX-IHWYPQMZSA-N
XLogP0.28
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-phenylprop-2-enoate
CID 10614224
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 75268936
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
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 (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid (CID 16645655) is (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid is Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is BZTICTOXFPBZSX-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-7-11-6-8(13(17)18)12(7)4-5-19-10(16)3-2-9(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)/b3-2-.
What are the key properties of (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid?
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 269.21 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 16645655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).