methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C13H15NO7 — CID 71335673

IUPACmethyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO7/c1-18-10-6-8(7-11(19-2)12(10)20-3)5-9(14(16)17)13(15)21-4/h5-7H,1-4H3
InChIKeyAXPDKTSOSRCSLX-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.50
Rot. Bonds6

About methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 71335673) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID71335673
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)[N+](=O)[O-]
InChIInChI=1S/C13H15NO7/c1-18-10-6-8(7-11(19-2)12(10)20-3)5-9(14(16)17)13(15)21-4/h5-7H,1-4H3
InChIKeyAXPDKTSOSRCSLX-UHFFFAOYSA-N
XLogP1.50
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)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

methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
[2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] acetate
CID 54447200
(Z)-N-methyl-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-amine
CID 142155659
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860056
2,2-dimethyl-N-[(E)-3-(2-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860055
1,3-dimethoxy-5-(2-nitroprop-1-enyl)-2-propan-2-yloxybenzene
CID 86212882
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
CID 10512117
methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
CID 23274063

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 71335673) is methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is AXPDKTSOSRCSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-18-10-6-8(7-11(19-2)12(10)20-3)5-9(14(16)17)13(15)21-4/h5-7H,1-4H3.
What are the key properties of methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 297.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71335673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).