methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate

C12H16N2O4 — CID 144787086

IUPACmethyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(/C=C/N(C)C)CCC([N+](=O)[O-])=C1
InChIInChI=1S/C12H16N2O4/c1-13(2)7-6-9-4-5-10(14(16)17)8-11(9)12(15)18-3/h6-8H,4-5H2,1-3H3/b7-6+
InChIKeyNBKBUEIRIXRBIU-VOTSOKGWSA-N
MW252.27 g/mol
LogP1.49
Rot. Bonds4

About methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate

methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate (PubChem CID 144787086) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate
PubChem CID144787086
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(/C=C/N(C)C)CCC([N+](=O)[O-])=C1
InChIInChI=1S/C12H16N2O4/c1-13(2)7-6-9-4-5-10(14(16)17)8-11(9)12(15)18-3/h6-8H,4-5H2,1-3H3/b7-6+
InChIKeyNBKBUEIRIXRBIU-VOTSOKGWSA-N
XLogP1.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate (CID 144787086) is methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(/C=C/N(C)C)CCC([N+](=O)[O-])=C1.
What is the InChIKey of methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NBKBUEIRIXRBIU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-13(2)7-6-9-4-5-10(14(16)17)8-11(9)12(15)18-3/h6-8H,4-5H2,1-3H3/b7-6+.
What are the key properties of methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate?
methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(dimethylamino)ethenyl]-5-nitrocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 144787086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).