4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene

C12H16ClNO2 — CID 63203092

IUPAC4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
SMILESCc1cc(CC(Cl)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO2/c1-8(2)11(13)7-10-4-5-12(14(15)16)9(3)6-10/h4-6,8,11H,7H2,1-3H3
InChIKeyCLJRFWGFTGNHGJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.71
Rot. Bonds4

About 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene

4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene (PubChem CID 63203092) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene.

Molecular Properties

Compound Name4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
PubChem CID63203092
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
SMILESCc1cc(CC(Cl)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO2/c1-8(2)11(13)7-10-4-5-12(14(15)16)9(3)6-10/h4-6,8,11H,7H2,1-3H3
InChIKeyCLJRFWGFTGNHGJ-UHFFFAOYSA-N
XLogP3.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.71
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

4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
1-cyclopropyl-N-ethyl-2-(3-methyl-4-nitrophenyl)ethanamine
CID 63354874
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
4-(2-chloropropyl)-1-fluoro-2-nitrobenzene
CID 82255524
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266
4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 22257719
5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile
CID 115500802
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene?
The IUPAC name of 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene (CID 63203092) is 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene.
What is the SMILES notation for 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene?
The canonical SMILES for 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene is Cc1cc(CC(Cl)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene?
The InChIKey is CLJRFWGFTGNHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2)11(13)7-10-4-5-12(14(15)16)9(3)6-10/h4-6,8,11H,7H2,1-3H3.
What are the key properties of 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene?
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene has a molecular weight of 241.72 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene is sourced from PubChem (CID 63203092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).