3-(3-chlorophenyl)-3-iminopropanal

C9H8ClNO — CID 86737070

IUPAC3-(3-chlorophenyl)-3-iminopropanal
SMILES[H]/N=C(\CC=O)c1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,5-6,11H,4H2/b11-9+
InChIKeyZHZDNCAKASRRAZ-PKNBQFBNSA-N
MW181.62 g/mol
LogP2.30
Rot. Bonds3

About 3-(3-chlorophenyl)-3-iminopropanal

3-(3-chlorophenyl)-3-iminopropanal (PubChem CID 86737070) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-iminopropanal.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-iminopropanal
PubChem CID86737070
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name3-(3-chlorophenyl)-3-iminopropanal
SMILES[H]/N=C(\CC=O)c1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,5-6,11H,4H2/b11-9+
InChIKeyZHZDNCAKASRRAZ-PKNBQFBNSA-N
XLogP2.30
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)ethanimine;hydrate
CID 162337384
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
(5Z)-5-[[4-[2-(3-chlorophenyl)-2-iminoethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88563943
methyl 3-chlorobenzenecarboximidothioate;hydroiodide
CID 134101984
(E)-4-(3-chlorophenyl)hex-3-enoic acid
CID 83950159
2-(3-chlorophenyl)-3-fluoroprop-2-en-1-ol
CID 70429367
2-(3-chlorophenyl)-2-imino-N-[(5-methyl-3-pyridinyl)sulfanyl]ethanamine
CID 144880839
(E)-4-(3-chlorophenyl)pent-3-enoic acid
CID 83950160
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
(E)-4-amino-3-(3-chlorophenyl)but-2-en-1-ol
CID 172583598
benzoic acid;3-chlorobenzoic acid
CID 162034638

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-iminopropanal?
The IUPAC name of 3-(3-chlorophenyl)-3-iminopropanal (CID 86737070) is 3-(3-chlorophenyl)-3-iminopropanal.
What is the SMILES notation for 3-(3-chlorophenyl)-3-iminopropanal?
The canonical SMILES for 3-(3-chlorophenyl)-3-iminopropanal is [H]/N=C(\CC=O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-iminopropanal?
The InChIKey is ZHZDNCAKASRRAZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,5-6,11H,4H2/b11-9+.
What are the key properties of 3-(3-chlorophenyl)-3-iminopropanal?
3-(3-chlorophenyl)-3-iminopropanal has a molecular weight of 181.62 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-iminopropanal is sourced from PubChem (CID 86737070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).