3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde

C8H7ClO2 — CID 101137815

IUPAC3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
SMILESCO[13c]1[13cH][13cH][13c]([13CH]=O)[13cH][13c]1Cl
InChIInChI=1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1,8+1
InChIKeyWYVGYYIZXPXHAZ-NWWRDLAKSA-N
MW177.54 g/mol
LogP2.16
Rot. Bonds2

About 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde

3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde (PubChem CID 101137815) has the molecular formula C8H7ClO2 and a molecular weight of 177.54 g/mol. Its IUPAC name is 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
PubChem CID101137815
Molecular FormulaC8H7ClO2
Molecular Weight177.54 g/mol
Exact Mass177.04
IUPAC Name3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
SMILESCO[13c]1[13cH][13cH][13c]([13CH]=O)[13cH][13c]1Cl
InChIInChI=1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1,8+1
InChIKeyWYVGYYIZXPXHAZ-NWWRDLAKSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.54
LogP ≤ 52.16
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

2-chloro-4-ethenyl-1-methoxybenzene
CID 11147958
4-(3-chloro-4-methoxyphenyl)but-3-enal
CID 91126209
methyl 4-(2-chloro-4-formylphenoxy)-3,5-dimethoxybenzoate
CID 167057664
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde
CID 20985477
3-chloro-4-(2-chloro-5-methylphenoxy)benzaldehyde
CID 81152103
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
3-(3-chloro-2-methylphenyl)-4-methoxybenzaldehyde
CID 82039287
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde (CID 101137815) is 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde is CO[13c]1[13cH][13cH][13c]([13CH]=O)[13cH][13c]1Cl.
What is the InChIKey of 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
The InChIKey is WYVGYYIZXPXHAZ-NWWRDLAKSA-N. The full InChI is InChI=1S/C8H7ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1,8+1.
What are the key properties of 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde?
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde has a molecular weight of 177.54 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 101137815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).