1-bromo-4-methyl-4-nitropentane

C6H12BrNO2 — CID 129186083

IUPAC1-bromo-4-methyl-4-nitropentane
SMILESCC(C)(CCCBr)[N+](=O)[O-]
InChIInChI=1S/C6H12BrNO2/c1-6(2,8(9)10)4-3-5-7/h3-5H2,1-2H3
InChIKeyAYKFXBBEZKOYPE-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.22
Rot. Bonds4

About 1-bromo-4-methyl-4-nitropentane

1-bromo-4-methyl-4-nitropentane (PubChem CID 129186083) has the molecular formula C6H12BrNO2 and a molecular weight of 210.07 g/mol. Its IUPAC name is 1-bromo-4-methyl-4-nitropentane.

Molecular Properties

Compound Name1-bromo-4-methyl-4-nitropentane
PubChem CID129186083
Molecular FormulaC6H12BrNO2
Molecular Weight210.07 g/mol
Exact Mass209.01
IUPAC Name1-bromo-4-methyl-4-nitropentane
SMILESCC(C)(CCCBr)[N+](=O)[O-]
InChIInChI=1S/C6H12BrNO2/c1-6(2,8(9)10)4-3-5-7/h3-5H2,1-2H3
InChIKeyAYKFXBBEZKOYPE-UHFFFAOYSA-N
XLogP2.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.22
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-bromo-3-chloro-3-nitrobutane
CID 12512624
bis(4-methyl-4-nitropentanenitrile);platinum(2+);dichloride
CID 25003900
4-methyl-4-nitropentan-2-ol
CID 12028005
4-hydroxy-5-(4-methyl-4-nitropentyl)-1,3-dihydroimidazol-2-one
CID 91237665
dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
CID 59887533
1,5-dibromo-2,2-dimethylpentane
CID 121375961
1-bromo-4-fluoro-4-methylpentane
CID 19966831
(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
1-(4-methyl-4-nitropentyl)azetidine-3-carboxamide
CID 162460107
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol
CID 91093403
1-bromo-4-nitrobutane-1,1-diol
CID 87266539

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methyl-4-nitropentane?
The IUPAC name of 1-bromo-4-methyl-4-nitropentane (CID 129186083) is 1-bromo-4-methyl-4-nitropentane.
What is the SMILES notation for 1-bromo-4-methyl-4-nitropentane?
The canonical SMILES for 1-bromo-4-methyl-4-nitropentane is CC(C)(CCCBr)[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-methyl-4-nitropentane?
The InChIKey is AYKFXBBEZKOYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2/c1-6(2,8(9)10)4-3-5-7/h3-5H2,1-2H3.
What are the key properties of 1-bromo-4-methyl-4-nitropentane?
1-bromo-4-methyl-4-nitropentane has a molecular weight of 210.07 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methyl-4-nitropentane is sourced from PubChem (CID 129186083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).