(2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile

C12H13N3O — CID 137078496

IUPAC(2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile
SMILES[H]/N=C(C)/C(C#N)=C/c1ccc(O)c(NC)c1
InChIInChI=1S/C12H13N3O/c1-8(14)10(7-13)5-9-3-4-12(16)11(6-9)15-2/h3-6,14-16H,1-2H3/b10-5+,14-8+
InChIKeySZCIIFFBSSBDTH-MMKWLFFMSA-N
MW215.26 g/mol
LogP2.38
Rot. Bonds3

About (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile

(2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile (PubChem CID 137078496) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile.

Molecular Properties

Compound Name(2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile
PubChem CID137078496
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile
SMILES[H]/N=C(C)/C(C#N)=C/c1ccc(O)c(NC)c1
InChIInChI=1S/C12H13N3O/c1-8(14)10(7-13)5-9-3-4-12(16)11(6-9)15-2/h3-6,14-16H,1-2H3/b10-5+,14-8+
InChIKeySZCIIFFBSSBDTH-MMKWLFFMSA-N
XLogP2.38
TPSA79.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-hydroxy-3-methylphenyl)-2-methylprop-2-enenitrile
CID 89222772
2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
CID 163008841
(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide
CID 177341664
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
(2Z)-2-[(2,6-dimethylphenyl)methylidene]-3,4-diiminopentanenitrile
CID 142085260
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile?
The IUPAC name of (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile (CID 137078496) is (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile.
What is the SMILES notation for (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile?
The canonical SMILES for (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile is [H]/N=C(C)/C(C#N)=C/c1ccc(O)c(NC)c1.
What is the InChIKey of (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile?
The InChIKey is SZCIIFFBSSBDTH-MMKWLFFMSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8(14)10(7-13)5-9-3-4-12(16)11(6-9)15-2/h3-6,14-16H,1-2H3/b10-5+,14-8+.
What are the key properties of (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile?
(2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile has a molecular weight of 215.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-3-iminobutanenitrile is sourced from PubChem (CID 137078496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).