2-propoxyethyl 4-bromo-3-nitrobenzoate

C12H14BrNO5 — CID 63840465

IUPAC2-propoxyethyl 4-bromo-3-nitrobenzoate
SMILESCCCOCCOC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrNO5/c1-2-5-18-6-7-19-12(15)9-3-4-10(13)11(8-9)14(16)17/h3-4,8H,2,5-7H2,1H3
InChIKeyHPMAHEQZQOTEMM-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.94
Rot. Bonds7

About 2-propoxyethyl 4-bromo-3-nitrobenzoate

2-propoxyethyl 4-bromo-3-nitrobenzoate (PubChem CID 63840465) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-propoxyethyl 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name2-propoxyethyl 4-bromo-3-nitrobenzoate
PubChem CID63840465
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name2-propoxyethyl 4-bromo-3-nitrobenzoate
SMILESCCCOCCOC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrNO5/c1-2-5-18-6-7-19-12(15)9-3-4-10(13)11(8-9)14(16)17/h3-4,8H,2,5-7H2,1H3
InChIKeyHPMAHEQZQOTEMM-UHFFFAOYSA-N
XLogP2.94
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
pentyl 4-amino-3-nitrobenzoate
CID 14047496
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725919
2-butoxyethyl 4-nitrobenzoate
CID 3018330

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 4-bromo-3-nitrobenzoate?
The IUPAC name of 2-propoxyethyl 4-bromo-3-nitrobenzoate (CID 63840465) is 2-propoxyethyl 4-bromo-3-nitrobenzoate.
What is the SMILES notation for 2-propoxyethyl 4-bromo-3-nitrobenzoate?
The canonical SMILES for 2-propoxyethyl 4-bromo-3-nitrobenzoate is CCCOCCOC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-propoxyethyl 4-bromo-3-nitrobenzoate?
The InChIKey is HPMAHEQZQOTEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-2-5-18-6-7-19-12(15)9-3-4-10(13)11(8-9)14(16)17/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 2-propoxyethyl 4-bromo-3-nitrobenzoate?
2-propoxyethyl 4-bromo-3-nitrobenzoate has a molecular weight of 332.15 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 63840465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).