methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate

C13H14N2O2 — CID 17138291

IUPACmethyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1cc(C)ccc1C
InChIInChI=1S/C13H14N2O2/c1-9-4-5-10(2)12(6-9)15-8-11(7-14)13(16)17-3/h4-6,8,15H,1-3H3/b11-8+
InChIKeyHMVMJRIRIMWDOA-DHZHZOJOSA-N
MW230.27 g/mol
LogP2.30
Rot. Bonds3

About methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate

methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate (PubChem CID 17138291) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
PubChem CID17138291
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1cc(C)ccc1C
InChIInChI=1S/C13H14N2O2/c1-9-4-5-10(2)12(6-9)15-8-11(7-14)13(16)17-3/h4-6,8,15H,1-3H3/b11-8+
InChIKeyHMVMJRIRIMWDOA-DHZHZOJOSA-N
XLogP2.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.30
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-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 46920697
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836628

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate (CID 17138291) is methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate is COC(=O)/C(C#N)=C/Nc1cc(C)ccc1C.
What is the InChIKey of methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate?
The InChIKey is HMVMJRIRIMWDOA-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-5-10(2)12(6-9)15-8-11(7-14)13(16)17-3/h4-6,8,15H,1-3H3/b11-8+.
What are the key properties of methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate?
methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate has a molecular weight of 230.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate is sourced from PubChem (CID 17138291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).