4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene

C10H12BrNO3 — CID 62115041

IUPAC4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-7(2)15-10-5-8(6-11)3-4-9(10)12(13)14/h3-5,7H,6H2,1-2H3
InChIKeyLDJUXOCCFIPNFA-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.28
Rot. Bonds4

About 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene

4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene (PubChem CID 62115041) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
PubChem CID62115041
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-7(2)15-10-5-8(6-11)3-4-9(10)12(13)14/h3-5,7H,6H2,1-2H3
InChIKeyLDJUXOCCFIPNFA-UHFFFAOYSA-N
XLogP3.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 53.28
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'}

Analyze 4-(bromomethyl)-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)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013499
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
CID 175048104
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
CID 83003499
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene?
The IUPAC name of 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene (CID 62115041) is 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene.
What is the SMILES notation for 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene?
The canonical SMILES for 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene is CC(C)Oc1cc(CBr)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene?
The InChIKey is LDJUXOCCFIPNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-7(2)15-10-5-8(6-11)3-4-9(10)12(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene?
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene has a molecular weight of 274.11 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene is sourced from PubChem (CID 62115041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).