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

C12H17NO2 — CID 142247728

IUPAC1-methyl-2-(3-methylbutyl)-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1CCC(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)4-6-11-8-12(13(14)15)7-5-10(11)3/h5,7-9H,4,6H2,1-3H3
InChIKeyGJLQSUXWFILCKC-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.49
Rot. Bonds4

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

1-methyl-2-(3-methylbutyl)-4-nitrobenzene (PubChem CID 142247728) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-methyl-2-(3-methylbutyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-methyl-2-(3-methylbutyl)-4-nitrobenzene
PubChem CID142247728
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-methyl-2-(3-methylbutyl)-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1CCC(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)4-6-11-8-12(13(14)15)7-5-10(11)3/h5,7-9H,4,6H2,1-3H3
InChIKeyGJLQSUXWFILCKC-UHFFFAOYSA-N
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.49
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-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-3-nitrobenzene
CID 591404
1,3,5-trimethyl-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805594
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methylbutyl)-4-nitrobenzene?
The IUPAC name of 1-methyl-2-(3-methylbutyl)-4-nitrobenzene (CID 142247728) is 1-methyl-2-(3-methylbutyl)-4-nitrobenzene.
What is the SMILES notation for 1-methyl-2-(3-methylbutyl)-4-nitrobenzene?
The canonical SMILES for 1-methyl-2-(3-methylbutyl)-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1CCC(C)C.
What is the InChIKey of 1-methyl-2-(3-methylbutyl)-4-nitrobenzene?
The InChIKey is GJLQSUXWFILCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)4-6-11-8-12(13(14)15)7-5-10(11)3/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 1-methyl-2-(3-methylbutyl)-4-nitrobenzene?
1-methyl-2-(3-methylbutyl)-4-nitrobenzene has a molecular weight of 207.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methylbutyl)-4-nitrobenzene is sourced from PubChem (CID 142247728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).