ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate

C12H13N3O2 — CID 13010812

IUPACethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(N)cc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9(7-13)8-15-11-5-3-10(14)4-6-11/h3-6,8,15H,2,14H2,1H3/b9-8+
InChIKeyYCFKSLCFZUJFGK-CMDGGOBGSA-N
MW231.25 g/mol
LogP1.65
Rot. Bonds4

About ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate

ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate (PubChem CID 13010812) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
PubChem CID13010812
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(N)cc1
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)9(7-13)8-15-11-5-3-10(14)4-6-11/h3-6,8,15H,2,14H2,1H3/b9-8+
InChIKeyYCFKSLCFZUJFGK-CMDGGOBGSA-N
XLogP1.65
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
CID 8821730
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate (CID 13010812) is ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(N)cc1.
What is the InChIKey of ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate?
The InChIKey is YCFKSLCFZUJFGK-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)9(7-13)8-15-11-5-3-10(14)4-6-11/h3-6,8,15H,2,14H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate?
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 13010812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).