4-(4-amino-2-chlorophenyl)but-3-enal

C10H10ClNO — CID 170481538

IUPAC4-(4-amino-2-chlorophenyl)but-3-enal
SMILESNc1ccc(C=CCC=O)c(Cl)c1
InChIInChI=1S/C10H10ClNO/c11-10-7-9(12)5-4-8(10)3-1-2-6-13/h1,3-7H,2,12H2
InChIKeyNFDXQYXKIKBAPF-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.52
Rot. Bonds3

About 4-(4-amino-2-chlorophenyl)but-3-enal

4-(4-amino-2-chlorophenyl)but-3-enal (PubChem CID 170481538) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenyl)but-3-enal.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenyl)but-3-enal
PubChem CID170481538
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name4-(4-amino-2-chlorophenyl)but-3-enal
SMILESNc1ccc(C=CCC=O)c(Cl)c1
InChIInChI=1S/C10H10ClNO/c11-10-7-9(12)5-4-8(10)3-1-2-6-13/h1,3-7H,2,12H2
InChIKeyNFDXQYXKIKBAPF-UHFFFAOYSA-N
XLogP2.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chlorophenyl)but-3-enal?
The IUPAC name of 4-(4-amino-2-chlorophenyl)but-3-enal (CID 170481538) is 4-(4-amino-2-chlorophenyl)but-3-enal.
What is the SMILES notation for 4-(4-amino-2-chlorophenyl)but-3-enal?
The canonical SMILES for 4-(4-amino-2-chlorophenyl)but-3-enal is Nc1ccc(C=CCC=O)c(Cl)c1.
What is the InChIKey of 4-(4-amino-2-chlorophenyl)but-3-enal?
The InChIKey is NFDXQYXKIKBAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c11-10-7-9(12)5-4-8(10)3-1-2-6-13/h1,3-7H,2,12H2.
What are the key properties of 4-(4-amino-2-chlorophenyl)but-3-enal?
4-(4-amino-2-chlorophenyl)but-3-enal has a molecular weight of 195.65 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenyl)but-3-enal is sourced from PubChem (CID 170481538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).