(3-nitrophenyl) 3-bromo-4-propoxybenzoate

C16H14BrNO5 — CID 23012651

IUPAC(3-nitrophenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H14BrNO5/c1-2-8-22-15-7-6-11(9-14(15)17)16(19)23-13-5-3-4-12(10-13)18(20)21/h3-7,9-10H,2,8H2,1H3
InChIKeyMZFPMCZXTCQYHP-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.37
Rot. Bonds6

About (3-nitrophenyl) 3-bromo-4-propoxybenzoate

(3-nitrophenyl) 3-bromo-4-propoxybenzoate (PubChem CID 23012651) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is (3-nitrophenyl) 3-bromo-4-propoxybenzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 3-bromo-4-propoxybenzoate
PubChem CID23012651
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name(3-nitrophenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H14BrNO5/c1-2-8-22-15-7-6-11(9-14(15)17)16(19)23-13-5-3-4-12(10-13)18(20)21/h3-7,9-10H,2,8H2,1H3
InChIKeyMZFPMCZXTCQYHP-UHFFFAOYSA-N
XLogP4.37
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 3-bromo-4-propoxybenzoate?
The IUPAC name of (3-nitrophenyl) 3-bromo-4-propoxybenzoate (CID 23012651) is (3-nitrophenyl) 3-bromo-4-propoxybenzoate.
What is the SMILES notation for (3-nitrophenyl) 3-bromo-4-propoxybenzoate?
The canonical SMILES for (3-nitrophenyl) 3-bromo-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of (3-nitrophenyl) 3-bromo-4-propoxybenzoate?
The InChIKey is MZFPMCZXTCQYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-2-8-22-15-7-6-11(9-14(15)17)16(19)23-13-5-3-4-12(10-13)18(20)21/h3-7,9-10H,2,8H2,1H3.
What are the key properties of (3-nitrophenyl) 3-bromo-4-propoxybenzoate?
(3-nitrophenyl) 3-bromo-4-propoxybenzoate has a molecular weight of 380.19 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 3-bromo-4-propoxybenzoate is sourced from PubChem (CID 23012651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).