1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene

C13H17Cl2NO2 — CID 115556380

IUPAC1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1CC(Cl)C(C)(C)C
InChIInChI=1S/C13H17Cl2NO2/c1-8-5-11(16(17)18)10(14)6-9(8)7-12(15)13(2,3)4/h5-6,12H,7H2,1-4H3
InChIKeyKSIBENGSHABUDQ-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.75
Rot. Bonds3

About 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene

1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene (PubChem CID 115556380) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
PubChem CID115556380
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1CC(Cl)C(C)(C)C
InChIInChI=1S/C13H17Cl2NO2/c1-8-5-11(16(17)18)10(14)6-9(8)7-12(15)13(2,3)4/h5-6,12H,7H2,1-4H3
InChIKeyKSIBENGSHABUDQ-UHFFFAOYSA-N
XLogP4.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.75
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-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 115556332
1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene
CID 115556389
2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
CID 90322222
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine
CID 63202846
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
1-chloro-2,4-dinitro-5-propylbenzene
CID 58056273
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene?
The IUPAC name of 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene (CID 115556380) is 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene is Cc1cc([N+](=O)[O-])c(Cl)cc1CC(Cl)C(C)(C)C.
What is the InChIKey of 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene?
The InChIKey is KSIBENGSHABUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-8-5-11(16(17)18)10(14)6-9(8)7-12(15)13(2,3)4/h5-6,12H,7H2,1-4H3.
What are the key properties of 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene?
1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene has a molecular weight of 290.19 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene is sourced from PubChem (CID 115556380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).