ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate

C13H14ClNO4 — CID 15535061

IUPACethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClNO4/c1-2-19-13(16)6-4-3-5-10-7-8-11(15(17)18)9-12(10)14/h4,6-9H,2-3,5H2,1H3/b6-4+
InChIKeyNAENWTWOMMUTLW-GQCTYLIASA-N
MW283.71 g/mol
LogP3.30
Rot. Bonds6

About ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate

ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate (PubChem CID 15535061) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
PubChem CID15535061
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Nameethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClNO4/c1-2-19-13(16)6-4-3-5-10-7-8-11(15(17)18)9-12(10)14/h4,6-9H,2-3,5H2,1H3/b6-4+
InChIKeyNAENWTWOMMUTLW-GQCTYLIASA-N
XLogP3.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
CID 115539172
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 2-(2-chloro-4-nitrophenoxy)-2-methylpropanoate
CID 17370896
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate (CID 15535061) is ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate is CCOC(=O)/C=C/CCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate?
The InChIKey is NAENWTWOMMUTLW-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-2-19-13(16)6-4-3-5-10-7-8-11(15(17)18)9-12(10)14/h4,6-9H,2-3,5H2,1H3/b6-4+.
What are the key properties of ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate?
ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate has a molecular weight of 283.71 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate is sourced from PubChem (CID 15535061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).