(Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial

C11H9Cl2NOS — CID 173476552

IUPAC(Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial
SMILESNC=C(C=S)/C(O)=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NOS/c12-9-2-1-7(3-10(9)13)4-11(15)8(5-14)6-16/h1-6,15H,14H2/b8-5?,11-4-
InChIKeyXCDSBFCFNPXQGN-FGHZERDESA-N
MW274.17 g/mol
LogP3.73
Rot. Bonds3

About (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial

(Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial (PubChem CID 173476552) has the molecular formula C11H9Cl2NOS and a molecular weight of 274.17 g/mol. Its IUPAC name is (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial.

Molecular Properties

Compound Name(Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial
PubChem CID173476552
Molecular FormulaC11H9Cl2NOS
Molecular Weight274.17 g/mol
Exact Mass272.98
IUPAC Name(Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial
SMILESNC=C(C=S)/C(O)=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl2NOS/c12-9-2-1-7(3-10(9)13)4-11(15)8(5-14)6-16/h1-6,15H,14H2/b8-5?,11-4-
InChIKeyXCDSBFCFNPXQGN-FGHZERDESA-N
XLogP3.73
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial?
The IUPAC name of (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial (CID 173476552) is (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial.
What is the SMILES notation for (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial?
The canonical SMILES for (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial is NC=C(C=S)/C(O)=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial?
The InChIKey is XCDSBFCFNPXQGN-FGHZERDESA-N. The full InChI is InChI=1S/C11H9Cl2NOS/c12-9-2-1-7(3-10(9)13)4-11(15)8(5-14)6-16/h1-6,15H,14H2/b8-5?,11-4-.
What are the key properties of (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial?
(Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial has a molecular weight of 274.17 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(aminomethylidene)-4-(3,4-dichlorophenyl)-3-hydroxybut-3-enethial is sourced from PubChem (CID 173476552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).