4-(bromomethyl)-1-nitro-2-propoxybenzene

C10H12BrNO3 — CID 62114866

IUPAC4-(bromomethyl)-1-nitro-2-propoxybenzene
SMILESCCCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-2-5-15-10-6-8(7-11)3-4-9(10)12(13)14/h3-4,6H,2,5,7H2,1H3
InChIKeyOBYTXBKCJFGVRC-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.28
Rot. Bonds5

About 4-(bromomethyl)-1-nitro-2-propoxybenzene

4-(bromomethyl)-1-nitro-2-propoxybenzene (PubChem CID 62114866) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-nitro-2-propoxybenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-nitro-2-propoxybenzene
PubChem CID62114866
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name4-(bromomethyl)-1-nitro-2-propoxybenzene
SMILESCCCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrNO3/c1-2-5-15-10-6-8(7-11)3-4-9(10)12(13)14/h3-4,6H,2,5,7H2,1H3
InChIKeyOBYTXBKCJFGVRC-UHFFFAOYSA-N
XLogP3.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
CID 113473816
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
CID 62116788
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
4-azido-1-nitro-2-propoxybenzene
CID 80583524

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-nitro-2-propoxybenzene?
The IUPAC name of 4-(bromomethyl)-1-nitro-2-propoxybenzene (CID 62114866) is 4-(bromomethyl)-1-nitro-2-propoxybenzene.
What is the SMILES notation for 4-(bromomethyl)-1-nitro-2-propoxybenzene?
The canonical SMILES for 4-(bromomethyl)-1-nitro-2-propoxybenzene is CCCOc1cc(CBr)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-nitro-2-propoxybenzene?
The InChIKey is OBYTXBKCJFGVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-2-5-15-10-6-8(7-11)3-4-9(10)12(13)14/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-nitro-2-propoxybenzene?
4-(bromomethyl)-1-nitro-2-propoxybenzene has a molecular weight of 274.11 g/mol, XLogP of 3.28, 5 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-propoxybenzene is sourced from PubChem (CID 62114866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).