(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate

C16H14BrNO6 — CID 2629993

IUPAC(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14BrNO6/c1-22-14-7-12(13(18(20)21)8-15(14)23-2)16(19)24-9-10-3-5-11(17)6-4-10/h3-8H,9H2,1-2H3
InChIKeySLHZLBPZPRKCER-UHFFFAOYSA-N
MW396.19 g/mol
LogP3.73
Rot. Bonds6

About (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate

(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2629993) has the molecular formula C16H14BrNO6 and a molecular weight of 396.19 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2629993
Molecular FormulaC16H14BrNO6
Molecular Weight396.19 g/mol
Exact Mass395.00
IUPAC Name(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14BrNO6/c1-22-14-7-12(13(18(20)21)8-15(14)23-2)16(19)24-9-10-3-5-11(17)6-4-10/h3-8H,9H2,1-2H3
InChIKeySLHZLBPZPRKCER-UHFFFAOYSA-N
XLogP3.73
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 2530772
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40765016
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
(4-bromophenyl)methyl 2,5-dimethoxybenzoate
CID 43024000
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2400855
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate (CID 2629993) is (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is SLHZLBPZPRKCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO6/c1-22-14-7-12(13(18(20)21)8-15(14)23-2)16(19)24-9-10-3-5-11(17)6-4-10/h3-8H,9H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate?
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 396.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2629993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).