ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate

C9H11N3O4 — CID 169480435

IUPACethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-3-16-8(13)5-4-7-9(12(14)15)11-6(2)10-7/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyRLOCEADZBZJKBF-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.20
Rot. Bonds4

About ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate

ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate (PubChem CID 169480435) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate
PubChem CID169480435
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Nameethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-3-16-8(13)5-4-7-9(12(14)15)11-6(2)10-7/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyRLOCEADZBZJKBF-UHFFFAOYSA-N
XLogP1.20
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate
CID 170492365
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-(2-methylselanyl-6-nitrophenyl)prop-2-enoate
CID 135051832
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
ethyl (E)-4-nitrobut-2-enoate
CID 121272744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate (CID 169480435) is ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate is CCOC(=O)C=Cc1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate?
The InChIKey is RLOCEADZBZJKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-3-16-8(13)5-4-7-9(12(14)15)11-6(2)10-7/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate?
ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate has a molecular weight of 225.20 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 169480435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).