ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate

C10H13N3O4 — CID 15356899

IUPACethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C10H13N3O4/c1-4-17-10(14)7(2)5-8-11-6-9(12(8)3)13(15)16/h5-6H,4H2,1-3H3/b7-5+
InChIKeyISGVQUZWZVDQHM-FNORWQNLSA-N
MW239.23 g/mol
LogP1.29
Rot. Bonds4

About ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate

ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate (PubChem CID 15356899) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate
PubChem CID15356899
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Nameethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C10H13N3O4/c1-4-17-10(14)7(2)5-8-11-6-9(12(8)3)13(15)16/h5-6H,4H2,1-3H3/b7-5+
InChIKeyISGVQUZWZVDQHM-FNORWQNLSA-N
XLogP1.29
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate (CID 15356899) is ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate is CCOC(=O)/C(C)=C/c1ncc([N+](=O)[O-])n1C.
What is the InChIKey of ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
The InChIKey is ISGVQUZWZVDQHM-FNORWQNLSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-4-17-10(14)7(2)5-8-11-6-9(12(8)3)13(15)16/h5-6H,4H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate?
ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate has a molecular weight of 239.23 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 15356899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).