1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene

C9H10ClNO2 — CID 13265345

IUPAC1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
SMILESCc1ccc(CCl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO2/c1-6-3-4-8(5-10)7(2)9(6)11(12)13/h3-4H,5H2,1-2H3
InChIKeySOAROVHLONPEGU-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.95
Rot. Bonds2

About 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene

1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene (PubChem CID 13265345) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
PubChem CID13265345
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
SMILESCc1ccc(CCl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO2/c1-6-3-4-8(5-10)7(2)9(6)11(12)13/h3-4H,5H2,1-2H3
InChIKeySOAROVHLONPEGU-UHFFFAOYSA-N
XLogP2.95
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
(3,4-dimethyl-2-nitrophenyl)methanol
CID 130867143
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
1-[2-[[2-(2,4-dimethyl-3-nitrophenyl)phenyl]methoxymethyl]phenyl]-2,4-dimethyl-3-nitrobenzene
CID 88792480
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
1-(bromomethyl)-3-chloro-4-methyl-2-nitrobenzene
CID 130836965
1-(chloromethyl)-3-fluoro-2,4-dimethylbenzene
CID 67280015
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
1,2-bis(chloromethyl)-3,4-dinitrobenzene
CID 18692905

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene (CID 13265345) is 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene is Cc1ccc(CCl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene?
The InChIKey is SOAROVHLONPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6-3-4-8(5-10)7(2)9(6)11(12)13/h3-4H,5H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene?
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene has a molecular weight of 199.64 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene is sourced from PubChem (CID 13265345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).