2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde

C10H10ClNO4 — CID 88540732

IUPAC2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde
SMILESCOc1c(CC=O)cc(Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-6-8(11)5-7(3-4-13)10(16-2)9(6)12(14)15/h4-5H,3H2,1-2H3
InChIKeyTVDPIZSOFGGWOM-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.31
Rot. Bonds4

About 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde

2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde (PubChem CID 88540732) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde
PubChem CID88540732
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde
SMILESCOc1c(CC=O)cc(Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-6-8(11)5-7(3-4-13)10(16-2)9(6)12(14)15/h4-5H,3H2,1-2H3
InChIKeyTVDPIZSOFGGWOM-UHFFFAOYSA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
2-(3-bromo-5-chloro-4-fluoro-2-methoxyphenyl)acetaldehyde
CID 88540358
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
2-(4-ethyl-3,6-dimethyl-2-nitrophenyl)acetaldehyde
CID 144676640
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
2-(2-chloro-4-methoxyphenyl)acetaldehyde
CID 55274760
1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone
CID 129097435
1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
CID 625283
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde?
The IUPAC name of 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde (CID 88540732) is 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde?
The canonical SMILES for 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde is COc1c(CC=O)cc(Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde?
The InChIKey is TVDPIZSOFGGWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-6-8(11)5-7(3-4-13)10(16-2)9(6)12(14)15/h4-5H,3H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde?
2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde has a molecular weight of 243.65 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde is sourced from PubChem (CID 88540732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).