N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide

C13H15ClN2O3 — CID 76859490

IUPACN-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCCCCNC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O3/c1-2-3-8-15-13(17)7-5-10-4-6-11(14)12(9-10)16(18)19/h4-7,9H,2-3,8H2,1H3,(H,15,17)
InChIKeyPQLCZSASIXZSQH-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.18
Rot. Bonds6

About N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide

N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide (PubChem CID 76859490) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
PubChem CID76859490
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC NameN-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
SMILESCCCCNC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O3/c1-2-3-8-15-13(17)7-5-10-4-6-11(14)12(9-10)16(18)19/h4-7,9H,2-3,8H2,1H3,(H,15,17)
InChIKeyPQLCZSASIXZSQH-UHFFFAOYSA-N
XLogP3.18
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide
CID 55597545
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 24644491
N-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 5055275
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide (CID 76859490) is N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide is CCCCNC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
The InChIKey is PQLCZSASIXZSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-2-3-8-15-13(17)7-5-10-4-6-11(14)12(9-10)16(18)19/h4-7,9H,2-3,8H2,1H3,(H,15,17).
What are the key properties of N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide?
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide has a molecular weight of 282.73 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76859490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).