(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide

C14H17ClN2O3 — CID 24680911

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN2O3/c1-3-11(4-2)16-14(18)8-6-10-5-7-12(15)13(9-10)17(19)20/h5-9,11H,3-4H2,1-2H3,(H,16,18)/b8-6+
InChIKeyUKVLHZWBWWGIOT-SOFGYWHQSA-N
MW296.75 g/mol
LogP3.57
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide (PubChem CID 24680911) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
PubChem CID24680911
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
SMILESCCC(CC)NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN2O3/c1-3-11(4-2)16-14(18)8-6-10-5-7-12(15)13(9-10)17(19)20/h5-9,11H,3-4H2,1-2H3,(H,16,18)/b8-6+
InChIKeyUKVLHZWBWWGIOT-SOFGYWHQSA-N
XLogP3.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
CID 6171271
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16959449
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide (CID 24680911) is (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide is CCC(CC)NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide?
The InChIKey is UKVLHZWBWWGIOT-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-11(4-2)16-14(18)8-6-10-5-7-12(15)13(9-10)17(19)20/h5-9,11H,3-4H2,1-2H3,(H,16,18)/b8-6+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide has a molecular weight of 296.75 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide is sourced from PubChem (CID 24680911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).