2-(4-chloro-3-methylphenyl)propanal

C10H11ClO — CID 57241327

IUPAC2-(4-chloro-3-methylphenyl)propanal
SMILESCc1cc(C(C)C=O)ccc1Cl
InChIInChI=1S/C10H11ClO/c1-7-5-9(8(2)6-12)3-4-10(7)11/h3-6,8H,1-2H3
InChIKeyBFSWZTSTOIQCDD-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.95
Rot. Bonds2

About 2-(4-chloro-3-methylphenyl)propanal

2-(4-chloro-3-methylphenyl)propanal (PubChem CID 57241327) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)propanal.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)propanal
PubChem CID57241327
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name2-(4-chloro-3-methylphenyl)propanal
SMILESCc1cc(C(C)C=O)ccc1Cl
InChIInChI=1S/C10H11ClO/c1-7-5-9(8(2)6-12)3-4-10(7)11/h3-6,8H,1-2H3
InChIKeyBFSWZTSTOIQCDD-UHFFFAOYSA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-3-methylphenyl)propanal
CID 88582796
2-(4-methyl-3-sulfanylphenyl)propanal
CID 134639544
2-(3,5-dichlorophenyl)propanal
CID 54061579
2-[3-chloro-4-(4-chloro-2-fluorophenyl)phenyl]propanal
CID 21406797
(2R)-2-(3-methylphenyl)propanal
CID 15372593
1-amino-1-(4-chloro-3-methylphenyl)propan-2-one
CID 55273275
2-(7-methylnaphthalen-2-yl)propanal
CID 21414815
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
CID 83937359
3-(4-chloro-3-methylphenyl)butan-1-amine
CID 82398517
2-(4-chloro-3-methylphenyl)propanedinitrile
CID 86665179
3-(3,4-dichlorophenyl)-2-methylbutanal
CID 123198585

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)propanal?
The IUPAC name of 2-(4-chloro-3-methylphenyl)propanal (CID 57241327) is 2-(4-chloro-3-methylphenyl)propanal.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)propanal?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)propanal is Cc1cc(C(C)C=O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)propanal?
The InChIKey is BFSWZTSTOIQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO/c1-7-5-9(8(2)6-12)3-4-10(7)11/h3-6,8H,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)propanal?
2-(4-chloro-3-methylphenyl)propanal has a molecular weight of 182.65 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)propanal is sourced from PubChem (CID 57241327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).