methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate

C12H11NO6 — CID 25216095

IUPACmethyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
SMILESC=C(C(=O)OC)c1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-7(11(14)18-2)9-5-4-8(12(15)19-3)6-10(9)13(16)17/h4-6H,1H2,2-3H3
InChIKeyHNEFBYYCNPCLCC-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.57
Rot. Bonds4

About methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate

methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate (PubChem CID 25216095) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
PubChem CID25216095
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Namemethyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
SMILESC=C(C(=O)OC)c1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-7(11(14)18-2)9-5-4-8(12(15)19-3)6-10(9)13(16)17/h4-6H,1H2,2-3H3
InChIKeyHNEFBYYCNPCLCC-UHFFFAOYSA-N
XLogP1.57
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.57
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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Related Compounds

methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
CID 135153701
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1351875
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate (CID 25216095) is methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate is C=C(C(=O)OC)c1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate?
The InChIKey is HNEFBYYCNPCLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-7(11(14)18-2)9-5-4-8(12(15)19-3)6-10(9)13(16)17/h4-6H,1H2,2-3H3.
What are the key properties of methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate?
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate has a molecular weight of 265.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate is sourced from PubChem (CID 25216095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).