(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile

C12H11N3O — CID 5458907

IUPAC(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccn1)C(=O)C1CC1
InChIInChI=1S/C12H11N3O/c13-7-10(12(16)9-4-5-9)8-15-11-3-1-2-6-14-11/h1-3,6,8-9H,4-5H2,(H,14,15)/b10-8-
InChIKeyGUJHVNHITJUTSX-NTMALXAHSA-N
MW213.24 g/mol
LogP1.88
Rot. Bonds4

About (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile

(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile (PubChem CID 5458907) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
PubChem CID5458907
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccn1)C(=O)C1CC1
InChIInChI=1S/C12H11N3O/c13-7-10(12(16)9-4-5-9)8-15-11-3-1-2-6-14-11/h1-3,6,8-9H,4-5H2,(H,14,15)/b10-8-
InChIKeyGUJHVNHITJUTSX-NTMALXAHSA-N
XLogP1.88
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-acetylpiperazine-1-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 108841172
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677
(Z)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 5458906
(Z)-2-cyano-N-(4-propan-2-ylphenyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108820717
2-cyano-3-hydroxy-N-pyridin-2-ylprop-2-enamide
CID 154274407
(Z)-2-cyano-N-(3-methoxypropyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108836709
N-[4-(pyridin-2-ylamino)cyclohexyl]cyclopropanecarboxamide
CID 166194505
cyclopropane;N-pyridin-2-ylformamide
CID 170968327
(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate
CID 174341375
(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
(Z)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one
CID 2317493
(E)-3-chloro-1,1,1-trifluoro-4-(pyridin-2-ylamino)but-3-en-2-one
CID 6361680

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile (CID 5458907) is (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile is N#C/C(=C/Nc1ccccn1)C(=O)C1CC1.
What is the InChIKey of (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
The InChIKey is GUJHVNHITJUTSX-NTMALXAHSA-N. The full InChI is InChI=1S/C12H11N3O/c13-7-10(12(16)9-4-5-9)8-15-11-3-1-2-6-14-11/h1-3,6,8-9H,4-5H2,(H,14,15)/b10-8-.
What are the key properties of (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile?
(Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile has a molecular weight of 213.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(cyclopropanecarbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 5458907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).