2-chloro-5-methyl-3-nitrobenzaldehyde

C8H6ClNO3 — CID 119004407

IUPAC2-chloro-5-methyl-3-nitrobenzaldehyde
SMILESCc1cc(C=O)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO3/c1-5-2-6(4-11)8(9)7(3-5)10(12)13/h2-4H,1H3
InChIKeyDVVQFSCDSJCYLK-UHFFFAOYSA-N
MW199.59 g/mol
LogP2.37
Rot. Bonds2

About 2-chloro-5-methyl-3-nitrobenzaldehyde

2-chloro-5-methyl-3-nitrobenzaldehyde (PubChem CID 119004407) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 2-chloro-5-methyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-chloro-5-methyl-3-nitrobenzaldehyde
PubChem CID119004407
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name2-chloro-5-methyl-3-nitrobenzaldehyde
SMILESCc1cc(C=O)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO3/c1-5-2-6(4-11)8(9)7(3-5)10(12)13/h2-4H,1H3
InChIKeyDVVQFSCDSJCYLK-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

2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
(2-chloro-3-formyl-5-methylphenyl)boronic acid
CID 164890745
2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 118799998
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
CID 13235809
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-3-nitrobenzaldehyde?
The IUPAC name of 2-chloro-5-methyl-3-nitrobenzaldehyde (CID 119004407) is 2-chloro-5-methyl-3-nitrobenzaldehyde.
What is the SMILES notation for 2-chloro-5-methyl-3-nitrobenzaldehyde?
The canonical SMILES for 2-chloro-5-methyl-3-nitrobenzaldehyde is Cc1cc(C=O)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-methyl-3-nitrobenzaldehyde?
The InChIKey is DVVQFSCDSJCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c1-5-2-6(4-11)8(9)7(3-5)10(12)13/h2-4H,1H3.
What are the key properties of 2-chloro-5-methyl-3-nitrobenzaldehyde?
2-chloro-5-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 2-chloro-5-methyl-3-nitrobenzaldehyde is sourced from PubChem (CID 119004407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).