4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline

C12H17BrN2O3 — CID 142122426

IUPAC4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline
SMILESCC(CBr)CC(C)Oc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3/c1-8(7-13)5-9(2)18-10-3-4-11(14)12(6-10)15(16)17/h3-4,6,8-9H,5,7,14H2,1-2H3
InChIKeyHCLUTVYGVKJKMX-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.37
Rot. Bonds6

About 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline

4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline (PubChem CID 142122426) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline.

Molecular Properties

Compound Name4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline
PubChem CID142122426
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline
SMILESCC(CBr)CC(C)Oc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17BrN2O3/c1-8(7-13)5-9(2)18-10-3-4-11(14)12(6-10)15(16)17/h3-4,6,8-9H,5,7,14H2,1-2H3
InChIKeyHCLUTVYGVKJKMX-UHFFFAOYSA-N
XLogP3.37
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(difluoromethoxy)-2-nitroaniline
CID 15906034
5-butan-2-yloxy-2-nitroaniline
CID 106752012
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279
2-amino-5-(4-methylpentan-2-yloxy)benzamide
CID 55139339
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
4-amino-3-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 60516646
(4-propan-2-yloxyphenyl) 4-amino-3-nitrobenzenesulfonate
CID 23347881
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
CID 91189876
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline?
The IUPAC name of 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline (CID 142122426) is 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline.
What is the SMILES notation for 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline?
The canonical SMILES for 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline is CC(CBr)CC(C)Oc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline?
The InChIKey is HCLUTVYGVKJKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-8(7-13)5-9(2)18-10-3-4-11(14)12(6-10)15(16)17/h3-4,6,8-9H,5,7,14H2,1-2H3.
What are the key properties of 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline?
4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline has a molecular weight of 317.18 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline is sourced from PubChem (CID 142122426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).