3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide

C13H12ClN3O3 — CID 103598941

IUPAC3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
SMILESCCN(CC#N)C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O3/c1-2-16(8-7-15)13(18)6-4-10-3-5-11(14)12(9-10)17(19)20/h3-6,9H,2,8H2,1H3
InChIKeyTWVMXYQZFZAACV-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.63
Rot. Bonds5

About 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide

3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide (PubChem CID 103598941) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
PubChem CID103598941
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
SMILESCCN(CC#N)C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O3/c1-2-16(8-7-15)13(18)6-4-10-3-5-11(14)12(9-10)17(19)20/h3-6,9H,2,8H2,1H3
InChIKeyTWVMXYQZFZAACV-UHFFFAOYSA-N
XLogP2.63
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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)-N-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-N-ethylprop-2-enamide
CID 134118071
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815018
(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 17018550
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 47074626

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide (CID 103598941) is 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide is CCN(CC#N)C(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide?
The InChIKey is TWVMXYQZFZAACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-2-16(8-7-15)13(18)6-4-10-3-5-11(14)12(9-10)17(19)20/h3-6,9H,2,8H2,1H3.
What are the key properties of 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide?
3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide has a molecular weight of 293.71 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide is sourced from PubChem (CID 103598941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).