(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate

C11H8ClN2O5- — CID 6932994

IUPAC(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCC(=O)N/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C11H9ClN2O5/c1-6(15)13-9(11(16)17)4-7-2-3-8(12)10(5-7)14(18)19/h2-5H,1H3,(H,13,15)(H,16,17)/p-1/b9-4+
InChIKeyDJEQBISYZQQEJZ-RUDMXATFSA-M
MW283.65 g/mol
LogP0.48
Rot. Bonds4

About (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate

(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate (PubChem CID 6932994) has the molecular formula C11H8ClN2O5- and a molecular weight of 283.65 g/mol. Its IUPAC name is (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
PubChem CID6932994
Molecular FormulaC11H8ClN2O5-
Molecular Weight283.65 g/mol
Exact Mass283.01
IUPAC Name(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
SMILESCC(=O)N/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C11H9ClN2O5/c1-6(15)13-9(11(16)17)4-7-2-3-8(12)10(5-7)14(18)19/h2-5H,1H3,(H,13,15)(H,16,17)/p-1/b9-4+
InChIKeyDJEQBISYZQQEJZ-RUDMXATFSA-M
XLogP0.48
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.65
LogP ≤ 50.48
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

(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
2-[(4-chloro-3-nitrophenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339950
3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340914
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate
CID 2259000
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The IUPAC name of (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate (CID 6932994) is (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate is CC(=O)N/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-].
What is the InChIKey of (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
The InChIKey is DJEQBISYZQQEJZ-RUDMXATFSA-M. The full InChI is InChI=1S/C11H9ClN2O5/c1-6(15)13-9(11(16)17)4-7-2-3-8(12)10(5-7)14(18)19/h2-5H,1H3,(H,13,15)(H,16,17)/p-1/b9-4+.
What are the key properties of (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate?
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate has a molecular weight of 283.65 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6932994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).