1-[bromo(nitro)methyl]-4-methylbenzene

C8H8BrNO2 — CID 13168140

IUPAC1-[bromo(nitro)methyl]-4-methylbenzene
SMILESCc1ccc(C(Br)[N+](=O)[O-])cc1
InChIInChI=1S/C8H8BrNO2/c1-6-2-4-7(5-3-6)8(9)10(11)12/h2-5,8H,1H3
InChIKeyXAHXOSNQKOUAHK-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.67
Rot. Bonds2

About 1-[bromo(nitro)methyl]-4-methylbenzene

1-[bromo(nitro)methyl]-4-methylbenzene (PubChem CID 13168140) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 1-[bromo(nitro)methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[bromo(nitro)methyl]-4-methylbenzene
PubChem CID13168140
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name1-[bromo(nitro)methyl]-4-methylbenzene
SMILESCc1ccc(C(Br)[N+](=O)[O-])cc1
InChIInChI=1S/C8H8BrNO2/c1-6-2-4-7(5-3-6)8(9)10(11)12/h2-5,8H,1H3
InChIKeyXAHXOSNQKOUAHK-UHFFFAOYSA-N
XLogP2.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
4-[bromo(nitro)methyl]-2-methylpyridine
CID 119090074
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
1-methyl-4-(2-nitrobutyl)benzene
CID 101125729
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
1-(2-bromo-2-nitro-1-phenylethyl)sulfonyl-4-methylbenzene
CID 15211590
1-methyl-4-(2-methyl-3-nitropropyl)benzene
CID 143236212
bromo-(4-methylphenyl)methanamine
CID 22286716
(4R,5R)-4-(4-methylphenyl)-5-nitrononane-2,8-dione
CID 101342280
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
CID 12571896
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]aniline
CID 102422267

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(nitro)methyl]-4-methylbenzene?
The IUPAC name of 1-[bromo(nitro)methyl]-4-methylbenzene (CID 13168140) is 1-[bromo(nitro)methyl]-4-methylbenzene.
What is the SMILES notation for 1-[bromo(nitro)methyl]-4-methylbenzene?
The canonical SMILES for 1-[bromo(nitro)methyl]-4-methylbenzene is Cc1ccc(C(Br)[N+](=O)[O-])cc1.
What is the InChIKey of 1-[bromo(nitro)methyl]-4-methylbenzene?
The InChIKey is XAHXOSNQKOUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-6-2-4-7(5-3-6)8(9)10(11)12/h2-5,8H,1H3.
What are the key properties of 1-[bromo(nitro)methyl]-4-methylbenzene?
1-[bromo(nitro)methyl]-4-methylbenzene has a molecular weight of 230.06 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(nitro)methyl]-4-methylbenzene is sourced from PubChem (CID 13168140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).