2-[(E)-2-amino-1-chloroethenyl]benzaldehyde

C9H8ClNO — CID 143056286

IUPAC2-[(E)-2-amino-1-chloroethenyl]benzaldehyde
SMILESN/C=C(/Cl)c1ccccc1C=O
InChIInChI=1S/C9H8ClNO/c10-9(5-11)8-4-2-1-3-7(8)6-12/h1-6H,11H2/b9-5+
InChIKeyZMXCQKILZGRSCR-WEVVVXLNSA-N
MW181.62 g/mol
LogP2.00
Rot. Bonds2

About 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde

2-[(E)-2-amino-1-chloroethenyl]benzaldehyde (PubChem CID 143056286) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde.

Molecular Properties

Compound Name2-[(E)-2-amino-1-chloroethenyl]benzaldehyde
PubChem CID143056286
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name2-[(E)-2-amino-1-chloroethenyl]benzaldehyde
SMILESN/C=C(/Cl)c1ccccc1C=O
InChIInChI=1S/C9H8ClNO/c10-9(5-11)8-4-2-1-3-7(8)6-12/h1-6H,11H2/b9-5+
InChIKeyZMXCQKILZGRSCR-WEVVVXLNSA-N
XLogP2.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-formylbenzenecarbothioamide
CID 23021460
2-formylbenzoyl iodide
CID 88830490
2-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzaldehyde
CID 145041061
2-formylbenzoic acid;methoxymethane
CID 90858085
2-[(2Z,4E,6E)-4,7-dichloroocta-2,4,6-trien-3-yl]benzaldehyde
CID 89441497
CID 158421076
CID 158421076
2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
CID 166643291
2-hydroxybenzaldehyde;methanamine
CID 174602056
N-[(E,2Z)-4-amino-2-[amino(chloro)methylidene]-4-hydroxybut-3-enyl]-2-formyl-N-methylbenzamide
CID 146252180
2-(1,2-diphenylethenyl)benzaldehyde
CID 87999369
2-hydroxybenzaldehyde;nickel(2+)
CID 18320961
dihydroxy(dioxo)chromium;phthalaldehyde
CID 174903240

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde?
The IUPAC name of 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde (CID 143056286) is 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde.
What is the SMILES notation for 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde?
The canonical SMILES for 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde is N/C=C(/Cl)c1ccccc1C=O.
What is the InChIKey of 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde?
The InChIKey is ZMXCQKILZGRSCR-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-9(5-11)8-4-2-1-3-7(8)6-12/h1-6H,11H2/b9-5+.
What are the key properties of 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde?
2-[(E)-2-amino-1-chloroethenyl]benzaldehyde has a molecular weight of 181.62 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-amino-1-chloroethenyl]benzaldehyde is sourced from PubChem (CID 143056286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).