2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene

C12H15BrClNO2 — CID 63746013

IUPAC2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
SMILESCCC(Br)C(C)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrClNO2/c1-3-10(13)8(2)7-9-11(14)5-4-6-12(9)15(16)17/h4-6,8,10H,3,7H2,1-2H3
InChIKeyXAWBEUOYGKWYMO-UHFFFAOYSA-N
MW320.61 g/mol
LogP4.60
Rot. Bonds5

About 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene

2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene (PubChem CID 63746013) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
PubChem CID63746013
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
SMILESCCC(Br)C(C)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrClNO2/c1-3-10(13)8(2)7-9-11(14)5-4-6-12(9)15(16)17/h4-6,8,10H,3,7H2,1-2H3
InChIKeyXAWBEUOYGKWYMO-UHFFFAOYSA-N
XLogP4.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 54.60
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-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 63747177
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
CID 63746306
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene?
The IUPAC name of 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene (CID 63746013) is 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene is CCC(Br)C(C)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene?
The InChIKey is XAWBEUOYGKWYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-3-10(13)8(2)7-9-11(14)5-4-6-12(9)15(16)17/h4-6,8,10H,3,7H2,1-2H3.
What are the key properties of 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene?
2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene has a molecular weight of 320.61 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene is sourced from PubChem (CID 63746013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).