3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal

C10H10ClNO — CID 169459077

IUPAC3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-13)9(11)6-10(7)12/h2-6H,12H2,1H3
InChIKeyTVLUEYJAPWGTJR-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal

3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal (PubChem CID 169459077) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
PubChem CID169459077
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-13)9(11)6-10(7)12/h2-6H,12H2,1H3
InChIKeyTVLUEYJAPWGTJR-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal?
The IUPAC name of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal (CID 169459077) is 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal?
The canonical SMILES for 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal is Cc1cc(C=CC=O)c(Cl)cc1N.
What is the InChIKey of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal?
The InChIKey is TVLUEYJAPWGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-13)9(11)6-10(7)12/h2-6H,12H2,1H3.
What are the key properties of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal?
3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal has a molecular weight of 195.65 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal is sourced from PubChem (CID 169459077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).