(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride

C11H10ClNO5 — CID 118892493

IUPAC(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H10ClNO5/c1-17-9-6-7(3-4-10(12)14)5-8(13(15)16)11(9)18-2/h3-6H,1-2H3/b4-3+
InChIKeyXUFMIWKUIMYMAH-ONEGZZNKSA-N
MW271.66 g/mol
LogP2.39
Rot. Bonds5

About (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride

(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride (PubChem CID 118892493) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
PubChem CID118892493
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H10ClNO5/c1-17-9-6-7(3-4-10(12)14)5-8(13(15)16)11(9)18-2/h3-6H,1-2H3/b4-3+
InChIKeyXUFMIWKUIMYMAH-ONEGZZNKSA-N
XLogP2.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359833
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359904
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359916
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685310
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 51057586
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
(E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 135360114
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride (CID 118892493) is (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride is COc1cc(/C=C/C(=O)Cl)cc([N+](=O)[O-])c1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride?
The InChIKey is XUFMIWKUIMYMAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-17-9-6-7(3-4-10(12)14)5-8(13(15)16)11(9)18-2/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride?
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride has a molecular weight of 271.66 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride is sourced from PubChem (CID 118892493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).