2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

C14H9Cl2N3O — CID 4506842

IUPAC2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc[nH]1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H9Cl2N3O/c15-10-3-4-12(16)13(7-10)19-14(20)9(8-17)6-11-2-1-5-18-11/h1-7,18H,(H,19,20)
InChIKeyDQTGAEWXHHMCIP-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.87
Rot. Bonds3

About 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide

2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (PubChem CID 4506842) has the molecular formula C14H9Cl2N3O and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
PubChem CID4506842
Molecular FormulaC14H9Cl2N3O
Molecular Weight306.15 g/mol
Exact Mass305.01
IUPAC Name2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
SMILESN#CC(=Cc1ccc[nH]1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H9Cl2N3O/c15-10-3-4-12(16)13(7-10)19-14(20)9(8-17)6-11-2-1-5-18-11/h1-7,18H,(H,19,20)
InChIKeyDQTGAEWXHHMCIP-UHFFFAOYSA-N
XLogP3.87
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enamide
CID 6181068
(Z)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 126384232
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-piperazin-1-ylprop-2-enamide
CID 108825381

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide (CID 4506842) is 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is N#CC(=Cc1ccc[nH]1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
The InChIKey is DQTGAEWXHHMCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O/c15-10-3-4-12(16)13(7-10)19-14(20)9(8-17)6-11-2-1-5-18-11/h1-7,18H,(H,19,20).
What are the key properties of 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide?
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide has a molecular weight of 306.15 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 4506842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).