2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde

C10H5Cl5O — CID 122615505

IUPAC2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde
SMILESO=CC1C(c2cc(Cl)c(Cl)c(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C10H5Cl5O/c11-6-1-4(2-7(12)9(6)13)8-5(3-16)10(8,14)15/h1-3,5,8H
InChIKeyNSTLGYZPPUVKIT-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.73
Rot. Bonds2

About 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde

2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde (PubChem CID 122615505) has the molecular formula C10H5Cl5O and a molecular weight of 318.41 g/mol. Its IUPAC name is 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde
PubChem CID122615505
Molecular FormulaC10H5Cl5O
Molecular Weight318.41 g/mol
Exact Mass315.88
IUPAC Name2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde
SMILESO=CC1C(c2cc(Cl)c(Cl)c(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C10H5Cl5O/c11-6-1-4(2-7(12)9(6)13)8-5(3-16)10(8,14)15/h1-3,5,8H
InChIKeyNSTLGYZPPUVKIT-UHFFFAOYSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde
CID 174088210
2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carbaldehyde
CID 122615598
2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropane-1-carbaldehyde
CID 122615653
cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde
CID 122615213
(3R)-2,2-dichloro-N-(4-chloro-3-methylphenyl)-3-(3,4,5-trichlorophenyl)cyclopropane-1-carboxamide
CID 138653681
2,2-dichloro-3-(3,5-dichloro-4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 150564885
formic acid;1,2,3,4,5-pentachlorobenzene
CID 159674578
3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-1-N,3-N-dimethylbenzene-1,3-diamine;ethane;1-fluoro-3,5-dimethyl-2-prop-2-enylbenzene
CID 165144688
1,2-dichloro-5-(2,2-dichlorocyclopropyl)-3-fluorobenzene
CID 138703094
2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide
CID 122632814
3,4,6-trichloro-2-hydroxybenzaldehyde
CID 528385
2-chloro-3-(3,5-dichloro-4-methylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 138653395

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde (CID 122615505) is 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde is O=CC1C(c2cc(Cl)c(Cl)c(Cl)c2)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is NSTLGYZPPUVKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl5O/c11-6-1-4(2-7(12)9(6)13)8-5(3-16)10(8,14)15/h1-3,5,8H.
What are the key properties of 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde?
2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 318.41 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 122615505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).