1-chloro-2,4-dimethyl-3-nitrobenzene

C8H8ClNO2 — CID 20508440

IUPAC1-chloro-2,4-dimethyl-3-nitrobenzene
SMILESCc1ccc(Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO2/c1-5-3-4-7(9)6(2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyADRVFIZSNISDMU-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.87
Rot. Bonds1

About 1-chloro-2,4-dimethyl-3-nitrobenzene

1-chloro-2,4-dimethyl-3-nitrobenzene (PubChem CID 20508440) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 1-chloro-2,4-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2,4-dimethyl-3-nitrobenzene
PubChem CID20508440
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name1-chloro-2,4-dimethyl-3-nitrobenzene
SMILESCc1ccc(Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO2/c1-5-3-4-7(9)6(2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyADRVFIZSNISDMU-UHFFFAOYSA-N
XLogP2.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
1-chloro-4-isocyanato-2-methyl-3-nitrobenzene
CID 171030200
2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
CID 131618549
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
2-chloro-4-methyl-3-nitrobenzenesulfonyl chloride
CID 13307118

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dimethyl-3-nitrobenzene?
The IUPAC name of 1-chloro-2,4-dimethyl-3-nitrobenzene (CID 20508440) is 1-chloro-2,4-dimethyl-3-nitrobenzene.
What is the SMILES notation for 1-chloro-2,4-dimethyl-3-nitrobenzene?
The canonical SMILES for 1-chloro-2,4-dimethyl-3-nitrobenzene is Cc1ccc(Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-2,4-dimethyl-3-nitrobenzene?
The InChIKey is ADRVFIZSNISDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-5-3-4-7(9)6(2)8(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 1-chloro-2,4-dimethyl-3-nitrobenzene?
1-chloro-2,4-dimethyl-3-nitrobenzene has a molecular weight of 185.61 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dimethyl-3-nitrobenzene is sourced from PubChem (CID 20508440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).