2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde

C14H12ClNO — CID 88993812

IUPAC2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde
SMILESCC(c1cccnc1)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C14H12ClNO/c1-10(12-3-2-6-16-8-12)11-4-5-13(9-17)14(15)7-11/h2-10H,1H3
InChIKeyWHDNFIZXMPIYML-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.70
Rot. Bonds3

About 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde

2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde (PubChem CID 88993812) has the molecular formula C14H12ClNO and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde
PubChem CID88993812
Molecular FormulaC14H12ClNO
Molecular Weight245.71 g/mol
Exact Mass245.06
IUPAC Name2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde
SMILESCC(c1cccnc1)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C14H12ClNO/c1-10(12-3-2-6-16-8-12)11-4-5-13(9-17)14(15)7-11/h2-10H,1H3
InChIKeyWHDNFIZXMPIYML-UHFFFAOYSA-N
XLogP3.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-pyridin-3-ylethyl)benzaldehyde
CID 174510753
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
2-chloro-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 89247019
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921
3-pyridin-3-ylbutanal
CID 12727117
3-[(1S)-1-chloroethyl]pyridine;hydrochloride
CID 171991541
2-methyl-3-[4-(1-pyridin-3-ylethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 70508881
3-[1-[5-(1-pyridin-3-ylethyl)thiophen-2-yl]ethyl]pyridine
CID 142174825
ethane;N-[(1S)-1-pyridin-3-ylethyl]formamide
CID 144904685
3-(1-pyridin-3-ylethoxy)benzaldehyde
CID 82037066
2-chloro-4-(2-propan-2-ylphenyl)benzaldehyde
CID 175663828
methane;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 177028413

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde?
The IUPAC name of 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde (CID 88993812) is 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde?
The canonical SMILES for 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde is CC(c1cccnc1)c1ccc(C=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde?
The InChIKey is WHDNFIZXMPIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO/c1-10(12-3-2-6-16-8-12)11-4-5-13(9-17)14(15)7-11/h2-10H,1H3.
What are the key properties of 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde?
2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde has a molecular weight of 245.71 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-pyridin-3-ylethyl)benzaldehyde is sourced from PubChem (CID 88993812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).