(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid

C11H11NO6 — CID 735832

IUPAC(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyBZIRMMAJZSOLEW-ONEGZZNKSA-N
MW253.21 g/mol
LogP1.71
Rot. Bonds5

About (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid

(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid (PubChem CID 735832) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
PubChem CID735832
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyBZIRMMAJZSOLEW-ONEGZZNKSA-N
XLogP1.71
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid (CID 735832) is (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
The InChIKey is BZIRMMAJZSOLEW-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid has a molecular weight of 253.21 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 735832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).