(2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate

C13H16BrNO6 — CID 70518644

IUPAC(2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate
SMILESCCOC(CBr)(OCC)C(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO6/c1-3-19-13(9-14,20-4-2)12(16)21-11-8-6-5-7-10(11)15(17)18/h5-8H,3-4,9H2,1-2H3
InChIKeyLUXIGWWYDFAQJU-UHFFFAOYSA-N
MW362.18 g/mol
LogP2.66
Rot. Bonds8

About (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate

(2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate (PubChem CID 70518644) has the molecular formula C13H16BrNO6 and a molecular weight of 362.18 g/mol. Its IUPAC name is (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate.

Molecular Properties

Compound Name(2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate
PubChem CID70518644
Molecular FormulaC13H16BrNO6
Molecular Weight362.18 g/mol
Exact Mass361.02
IUPAC Name(2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate
SMILESCCOC(CBr)(OCC)C(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO6/c1-3-19-13(9-14,20-4-2)12(16)21-11-8-6-5-7-10(11)15(17)18/h5-8H,3-4,9H2,1-2H3
InChIKeyLUXIGWWYDFAQJU-UHFFFAOYSA-N
XLogP2.66
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

ethoxy (2-nitrophenyl) carbonate
CID 88781671
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
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(2-nitrophenyl) hexadecanoate
CID 4072416
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
(2-nitrophenyl) pent-4-ynoate
CID 137365147
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
(2-nitrophenyl) 5-bromofuran-2-carboxylate
CID 833292
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302
1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
CID 87411362
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate?
The IUPAC name of (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate (CID 70518644) is (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate.
What is the SMILES notation for (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate?
The canonical SMILES for (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate is CCOC(CBr)(OCC)C(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate?
The InChIKey is LUXIGWWYDFAQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO6/c1-3-19-13(9-14,20-4-2)12(16)21-11-8-6-5-7-10(11)15(17)18/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate?
(2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate has a molecular weight of 362.18 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate is sourced from PubChem (CID 70518644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).