6-chloro-2-methyl-3-nitrobenzaldehyde

C8H6ClNO3 — CID 130848770

IUPAC6-chloro-2-methyl-3-nitrobenzaldehyde
SMILESCc1c([N+](=O)[O-])ccc(Cl)c1C=O
InChIInChI=1S/C8H6ClNO3/c1-5-6(4-11)7(9)2-3-8(5)10(12)13/h2-4H,1H3
InChIKeyDKRBNYKKCSXJEQ-UHFFFAOYSA-N
MW199.59 g/mol
LogP2.37
Rot. Bonds2

About 6-chloro-2-methyl-3-nitrobenzaldehyde

6-chloro-2-methyl-3-nitrobenzaldehyde (PubChem CID 130848770) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name6-chloro-2-methyl-3-nitrobenzaldehyde
PubChem CID130848770
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name6-chloro-2-methyl-3-nitrobenzaldehyde
SMILESCc1c([N+](=O)[O-])ccc(Cl)c1C=O
InChIInChI=1S/C8H6ClNO3/c1-5-6(4-11)7(9)2-3-8(5)10(12)13/h2-4H,1H3
InChIKeyDKRBNYKKCSXJEQ-UHFFFAOYSA-N
XLogP2.37
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
3-chloro-6-nitrophthalaldehyde
CID 171006758
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184
6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969877
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
1-chloro-2-methyl-3-nitrobenzene
CID 6740
N-(3-chloro-2-methyl-4-nitrophenyl)formamide
CID 168654498
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182
2-chloro-3-hydroxy-6-nitrobenzaldehyde
CID 13147354
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
2-dichlorophosphanyloxy-7-methyl-6-nitro-1H-indole-3-carbaldehyde
CID 139887236
2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
CID 131469695

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-nitrobenzaldehyde?
The IUPAC name of 6-chloro-2-methyl-3-nitrobenzaldehyde (CID 130848770) is 6-chloro-2-methyl-3-nitrobenzaldehyde.
What is the SMILES notation for 6-chloro-2-methyl-3-nitrobenzaldehyde?
The canonical SMILES for 6-chloro-2-methyl-3-nitrobenzaldehyde is Cc1c([N+](=O)[O-])ccc(Cl)c1C=O.
What is the InChIKey of 6-chloro-2-methyl-3-nitrobenzaldehyde?
The InChIKey is DKRBNYKKCSXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c1-5-6(4-11)7(9)2-3-8(5)10(12)13/h2-4H,1H3.
What are the key properties of 6-chloro-2-methyl-3-nitrobenzaldehyde?
6-chloro-2-methyl-3-nitrobenzaldehyde has a molecular weight of 199.59 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-nitrobenzaldehyde is sourced from PubChem (CID 130848770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).