methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate

C11H10N2O2 — CID 67839057

IUPACmethyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(N)cc1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6H,13H2,1H3
InChIKeyFNRSQDWOEHMSMX-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.35
Rot. Bonds2

About methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate

methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate (PubChem CID 67839057) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
PubChem CID67839057
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccc(N)cc1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6H,13H2,1H3
InChIKeyFNRSQDWOEHMSMX-UHFFFAOYSA-N
XLogP1.35
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate (CID 67839057) is methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate is COC(=O)C(C#N)=Cc1ccc(N)cc1.
What is the InChIKey of methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate?
The InChIKey is FNRSQDWOEHMSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8/h2-6H,13H2,1H3.
What are the key properties of methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate?
methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate has a molecular weight of 202.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 67839057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).