(3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol

C5H8N2O — CID 170703461

IUPAC(3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol
SMILESC=N/C(N)=C\C(=C)O
InChIInChI=1S/C5H8N2O/c1-4(8)3-5(6)7-2/h3,8H,1-2,6H2/b5-3-
InChIKeyQVQWNKLXBRWDND-HYXAFXHYSA-N
MW112.13 g/mol
LogP0.56
Rot. Bonds2

About (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol

(3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol (PubChem CID 170703461) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol
PubChem CID170703461
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name(3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol
SMILESC=N/C(N)=C\C(=C)O
InChIInChI=1S/C5H8N2O/c1-4(8)3-5(6)7-2/h3,8H,1-2,6H2/b5-3-
InChIKeyQVQWNKLXBRWDND-HYXAFXHYSA-N
XLogP0.56
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-penta-1,3-diene-2,4-diol
CID 21340298
(2E)-2-ethenyl-4-hydroxypenta-2,4-dienimidamide
CID 142200676
(3E)-5-chlorohexa-1,3,5-triene-2,4-diol
CID 142903304
(4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dien-3-amine
CID 142112533
3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine
CID 89214019
(3E,5E)-6-bromo-4-methyl-6-(methylideneamino)hexa-3,5-dien-3-amine
CID 143720548
(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
CID 142851465
ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
CID 143687304
(3E)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
(3E)-2,5-difluorohexa-1,3,5-trien-3-amine
CID 143077726
(3Z,5Z)-4-methylhepta-1,3,5-triene-2,5-diol
CID 122535316
N'-(1-fluoroethenyl)prop-2-enimidamide
CID 144544442

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol?
The IUPAC name of (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol (CID 170703461) is (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol.
What is the SMILES notation for (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol?
The canonical SMILES for (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol is C=N/C(N)=C\C(=C)O.
What is the InChIKey of (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol?
The InChIKey is QVQWNKLXBRWDND-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-4(8)3-5(6)7-2/h3,8H,1-2,6H2/b5-3-.
What are the key properties of (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol?
(3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol has a molecular weight of 112.13 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol is sourced from PubChem (CID 170703461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).