prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate

C12H9Cl2NO4 — CID 91687047

IUPACprop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9Cl2NO4/c1-2-5-19-11(16)4-3-8-6-9(13)12(14)10(7-8)15(17)18/h2-4,6-7H,1,5H2/b4-3+
InChIKeyHJWACJNGMLNJFR-ONEGZZNKSA-N
MW302.11 g/mol
LogP3.64
Rot. Bonds5

About prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate

prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate (PubChem CID 91687047) has the molecular formula C12H9Cl2NO4 and a molecular weight of 302.11 g/mol. Its IUPAC name is prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate
PubChem CID91687047
Molecular FormulaC12H9Cl2NO4
Molecular Weight302.11 g/mol
Exact Mass300.99
IUPAC Nameprop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9Cl2NO4/c1-2-5-19-11(16)4-3-8-6-9(13)12(14)10(7-8)15(17)18/h2-4,6-7H,1,5H2/b4-3+
InChIKeyHJWACJNGMLNJFR-ONEGZZNKSA-N
XLogP3.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684908
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486343
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91685568
[2-(difluoromethoxy)phenyl]methyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 16616742
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
propyl 2-hydroxy-3-nitro-5-(3-oxo-3-propoxyprop-1-enyl)benzoate
CID 165350703

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate (CID 91687047) is prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate is C=CCOC(=O)/C=C/c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate?
The InChIKey is HJWACJNGMLNJFR-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H9Cl2NO4/c1-2-5-19-11(16)4-3-8-6-9(13)12(14)10(7-8)15(17)18/h2-4,6-7H,1,5H2/b4-3+.
What are the key properties of prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate?
prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate has a molecular weight of 302.11 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-(3,4-dichloro-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 91687047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).