1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene

C12H15BrClNO3 — CID 81499560

IUPAC1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
SMILESCC(CCCl)CCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrClNO3/c1-9(5-7-14)6-8-18-12-10(13)3-2-4-11(12)15(16)17/h2-4,9H,5-8H2,1H3
InChIKeyUTPYQTPTRLVTPK-UHFFFAOYSA-N
MW336.61 g/mol
LogP4.39
Rot. Bonds7

About 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene

1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene (PubChem CID 81499560) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
PubChem CID81499560
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
SMILESCC(CCCl)CCOc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrClNO3/c1-9(5-7-14)6-8-18-12-10(13)3-2-4-11(12)15(16)17/h2-4,9H,5-8H2,1H3
InChIKeyUTPYQTPTRLVTPK-UHFFFAOYSA-N
XLogP4.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
2-amino-4-(2-bromo-6-nitrophenoxy)butanamide
CID 81499980
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
9-(2-bromo-6-nitrophenoxy)nonane-1-thiol
CID 105344500
3-(2-bromo-6-nitrophenoxy)propanenitrile
CID 81499740
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
CID 114088114
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
N-[2-(2-bromo-6-nitrophenoxy)ethyl]cyclopropanamine
CID 81499823
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene?
The IUPAC name of 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene (CID 81499560) is 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene is CC(CCCl)CCOc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene?
The InChIKey is UTPYQTPTRLVTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3/c1-9(5-7-14)6-8-18-12-10(13)3-2-4-11(12)15(16)17/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene?
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene has a molecular weight of 336.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene is sourced from PubChem (CID 81499560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).