4-bromo-1-nitro-2-propan-2-yloxybenzene

C9H10BrNO3 — CID 22624321

IUPAC4-bromo-1-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO3/c1-6(2)14-9-5-7(10)3-4-8(9)11(12)13/h3-6H,1-2H3
InChIKeyPRDMZNDYNNMIGZ-UHFFFAOYSA-N
MW260.09 g/mol
LogP3.14
Rot. Bonds3

About 4-bromo-1-nitro-2-propan-2-yloxybenzene

4-bromo-1-nitro-2-propan-2-yloxybenzene (PubChem CID 22624321) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 4-bromo-1-nitro-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name4-bromo-1-nitro-2-propan-2-yloxybenzene
PubChem CID22624321
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name4-bromo-1-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO3/c1-6(2)14-9-5-7(10)3-4-8(9)11(12)13/h3-6H,1-2H3
InChIKeyPRDMZNDYNNMIGZ-UHFFFAOYSA-N
XLogP3.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-1-nitro-2-propan-2-yloxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-bromo-1-(4-nitro-3-propan-2-yloxyphenyl)pyrazole
CID 83012468
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
CID 175048104
4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013499
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
CID 83003499
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
CID 83013249

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-nitro-2-propan-2-yloxybenzene?
The IUPAC name of 4-bromo-1-nitro-2-propan-2-yloxybenzene (CID 22624321) is 4-bromo-1-nitro-2-propan-2-yloxybenzene.
What is the SMILES notation for 4-bromo-1-nitro-2-propan-2-yloxybenzene?
The canonical SMILES for 4-bromo-1-nitro-2-propan-2-yloxybenzene is CC(C)Oc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-nitro-2-propan-2-yloxybenzene?
The InChIKey is PRDMZNDYNNMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-6(2)14-9-5-7(10)3-4-8(9)11(12)13/h3-6H,1-2H3.
What are the key properties of 4-bromo-1-nitro-2-propan-2-yloxybenzene?
4-bromo-1-nitro-2-propan-2-yloxybenzene has a molecular weight of 260.09 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-nitro-2-propan-2-yloxybenzene is sourced from PubChem (CID 22624321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).