(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid

C11H10ClNO6 — CID 170872246

IUPAC(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc([N+](=O)[O-])c(/C=C/C(=O)O)c(Cl)c1OC
InChIInChI=1S/C11H10ClNO6/c1-18-8-5-7(13(16)17)6(3-4-9(14)15)10(12)11(8)19-2/h3-5H,1-2H3,(H,14,15)/b4-3+
InChIKeyGYKBHDWSLZEGOB-ONEGZZNKSA-N
MW287.66 g/mol
LogP2.36
Rot. Bonds5

About (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid

(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid (PubChem CID 170872246) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
PubChem CID170872246
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc([N+](=O)[O-])c(/C=C/C(=O)O)c(Cl)c1OC
InChIInChI=1S/C11H10ClNO6/c1-18-8-5-7(13(16)17)6(3-4-9(14)15)10(12)11(8)19-2/h3-5H,1-2H3,(H,14,15)/b4-3+
InChIKeyGYKBHDWSLZEGOB-ONEGZZNKSA-N
XLogP2.36
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.36
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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Related Compounds

3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10300026
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171023140
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid (CID 170872246) is (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid is COc1cc([N+](=O)[O-])c(/C=C/C(=O)O)c(Cl)c1OC.
What is the InChIKey of (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid?
The InChIKey is GYKBHDWSLZEGOB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10ClNO6/c1-18-8-5-7(13(16)17)6(3-4-9(14)15)10(12)11(8)19-2/h3-5H,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid?
(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid has a molecular weight of 287.66 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 170872246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).