methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate

C10H10BrNO5 — CID 86687927

IUPACmethyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OC)c1CBr
InChIInChI=1S/C10H10BrNO5/c1-16-9-7(5-11)6(10(13)17-2)3-4-8(9)12(14)15/h3-4H,5H2,1-2H3
InChIKeyVOVLIPSMBMZEHC-UHFFFAOYSA-N
MW304.10 g/mol
LogP2.28
Rot. Bonds4

About methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate

methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate (PubChem CID 86687927) has the molecular formula C10H10BrNO5 and a molecular weight of 304.10 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
PubChem CID86687927
Molecular FormulaC10H10BrNO5
Molecular Weight304.10 g/mol
Exact Mass302.97
IUPAC Namemethyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OC)c1CBr
InChIInChI=1S/C10H10BrNO5/c1-16-9-7(5-11)6(10(13)17-2)3-4-8(9)12(14)15/h3-4H,5H2,1-2H3
InChIKeyVOVLIPSMBMZEHC-UHFFFAOYSA-N
XLogP2.28
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
CID 58919607
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
CID 171007882
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
2-(6-hydroxy-2-methoxy-3-nitrophenyl)acetic acid
CID 11770181
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
methyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017661

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate?
The IUPAC name of methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate (CID 86687927) is methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OC)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate?
The InChIKey is VOVLIPSMBMZEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO5/c1-16-9-7(5-11)6(10(13)17-2)3-4-8(9)12(14)15/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate?
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate has a molecular weight of 304.10 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate is sourced from PubChem (CID 86687927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).