ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate

C15H13N3O2 — CID 70633577

IUPACethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc2ccccc2n1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)12(9-16)10-17-14-8-7-11-5-3-4-6-13(11)18-14/h3-8,10H,2H2,1H3,(H,17,18)
InChIKeyIHZBVPOUSIBFHP-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.62
Rot. Bonds4

About ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate

ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate (PubChem CID 70633577) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
PubChem CID70633577
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc2ccccc2n1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)12(9-16)10-17-14-8-7-11-5-3-4-6-13(11)18-14/h3-8,10H,2H2,1H3,(H,17,18)
InChIKeyIHZBVPOUSIBFHP-UHFFFAOYSA-N
XLogP2.62
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297
methyl 3-[[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]naphthalene-2-carboxylate
CID 75363765
ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
CID 135603706
ethyl 6-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]pyridine-3-carboxylate
CID 85439756
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate (CID 70633577) is ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate is CCOC(=O)C(C#N)=CNc1ccc2ccccc2n1.
What is the InChIKey of ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate?
The InChIKey is IHZBVPOUSIBFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-20-15(19)12(9-16)10-17-14-8-7-11-5-3-4-6-13(11)18-14/h3-8,10H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate?
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate has a molecular weight of 267.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate is sourced from PubChem (CID 70633577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).