(3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol

C12H18ClNO — CID 138555216

IUPAC(3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol
SMILESC=C(O)/C=C\C(C)NCCC(=C)C(=C)Cl
InChIInChI=1S/C12H18ClNO/c1-9(12(4)13)7-8-14-10(2)5-6-11(3)15/h5-6,10,14-15H,1,3-4,7-8H2,2H3/b6-5-
InChIKeyCMFYFIMMPBITSG-WAYWQWQTSA-N
MW227.73 g/mol
LogP3.29
Rot. Bonds7

About (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol

(3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol (PubChem CID 138555216) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol.

Molecular Properties

Compound Name(3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol
PubChem CID138555216
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name(3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol
SMILESC=C(O)/C=C\C(C)NCCC(=C)C(=C)Cl
InChIInChI=1S/C12H18ClNO/c1-9(12(4)13)7-8-14-10(2)5-6-11(3)15/h5-6,10,14-15H,1,3-4,7-8H2,2H3/b6-5-
InChIKeyCMFYFIMMPBITSG-WAYWQWQTSA-N
XLogP3.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol?
The IUPAC name of (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol (CID 138555216) is (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol.
What is the SMILES notation for (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol?
The canonical SMILES for (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol is C=C(O)/C=C\C(C)NCCC(=C)C(=C)Cl.
What is the InChIKey of (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol?
The InChIKey is CMFYFIMMPBITSG-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9(12(4)13)7-8-14-10(2)5-6-11(3)15/h5-6,10,14-15H,1,3-4,7-8H2,2H3/b6-5-.
What are the key properties of (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol?
(3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol has a molecular weight of 227.73 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(4-chloro-3-methylidenepent-4-enyl)amino]hexa-1,3-dien-2-ol is sourced from PubChem (CID 138555216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).