2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C15H14Cl2N2O2 — CID 3118609

IUPAC2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)NCC1CCCO1
InChIInChI=1S/C15H14Cl2N2O2/c16-13-4-3-10(7-14(13)17)6-11(8-18)15(20)19-9-12-2-1-5-21-12/h3-4,6-7,12H,1-2,5,9H2,(H,19,20)
InChIKeyFKVZAUAAVXPLFO-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.20
Rot. Bonds4

About 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 3118609) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID3118609
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC Name2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)NCC1CCCO1
InChIInChI=1S/C15H14Cl2N2O2/c16-13-4-3-10(7-14(13)17)6-11(8-18)15(20)19-9-12-2-1-5-21-12/h3-4,6-7,12H,1-2,5,9H2,(H,19,20)
InChIKeyFKVZAUAAVXPLFO-UHFFFAOYSA-N
XLogP3.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 17278597
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate
CID 7326788
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
CID 7912001

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 3118609) is 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is N#CC(=Cc1ccc(Cl)c(Cl)c1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is FKVZAUAAVXPLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c16-13-4-3-10(7-14(13)17)6-11(8-18)15(20)19-9-12-2-1-5-21-12/h3-4,6-7,12H,1-2,5,9H2,(H,19,20).
What are the key properties of 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 325.19 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 3118609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).