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

C9H8ClNO — CID 86023938

IUPAC3-(3-amino-4-chlorophenyl)prop-2-enal
SMILESNc1cc(C=CC=O)ccc1Cl
InChIInChI=1S/C9H8ClNO/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-6H,11H2
InChIKeyYNZIWWCRANQRSS-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.13
Rot. Bonds2

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

3-(3-amino-4-chlorophenyl)prop-2-enal (PubChem CID 86023938) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 3-(3-amino-4-chlorophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-amino-4-chlorophenyl)prop-2-enal
PubChem CID86023938
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name3-(3-amino-4-chlorophenyl)prop-2-enal
SMILESNc1cc(C=CC=O)ccc1Cl
InChIInChI=1S/C9H8ClNO/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-6H,11H2
InChIKeyYNZIWWCRANQRSS-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-amino-4-chlorophenyl)prop-2-enal
CID 143649201
(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal
CID 11286642
3-(3-amino-4-chlorophenyl)prop-2-en-1-ol
CID 169453053
3-(3-amino-4-nitrophenyl)prop-2-enal
CID 169459378
3-(3-chlorophenyl)prop-2-enal
CID 2763111
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
CID 169459077
3-(2-oxo-1H-pyridin-4-yl)prop-2-enal
CID 169458694
3-(2,3,6-trichlorophenyl)prop-2-enal
CID 169460091
(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide
CID 82044274
2-hydroxy-4-(3-oxoprop-1-enyl)benzaldehyde
CID 169458960

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chlorophenyl)prop-2-enal?
The IUPAC name of 3-(3-amino-4-chlorophenyl)prop-2-enal (CID 86023938) is 3-(3-amino-4-chlorophenyl)prop-2-enal.
What is the SMILES notation for 3-(3-amino-4-chlorophenyl)prop-2-enal?
The canonical SMILES for 3-(3-amino-4-chlorophenyl)prop-2-enal is Nc1cc(C=CC=O)ccc1Cl.
What is the InChIKey of 3-(3-amino-4-chlorophenyl)prop-2-enal?
The InChIKey is YNZIWWCRANQRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-8-4-3-7(2-1-5-12)6-9(8)11/h1-6H,11H2.
What are the key properties of 3-(3-amino-4-chlorophenyl)prop-2-enal?
3-(3-amino-4-chlorophenyl)prop-2-enal has a molecular weight of 181.62 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chlorophenyl)prop-2-enal is sourced from PubChem (CID 86023938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).