5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid

C9H8BrNO5 — CID 171011243

IUPAC5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(CBr)cc1C(=O)O
InChIInChI=1S/C9H8BrNO5/c1-16-8-3-7(11(14)15)5(4-10)2-6(8)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyVIEKFJVBEDHEFL-UHFFFAOYSA-N
MW290.07 g/mol
LogP2.20
Rot. Bonds4

About 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid

5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid (PubChem CID 171011243) has the molecular formula C9H8BrNO5 and a molecular weight of 290.07 g/mol. Its IUPAC name is 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
PubChem CID171011243
Molecular FormulaC9H8BrNO5
Molecular Weight290.07 g/mol
Exact Mass288.96
IUPAC Name5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(CBr)cc1C(=O)O
InChIInChI=1S/C9H8BrNO5/c1-16-8-3-7(11(14)15)5(4-10)2-6(8)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyVIEKFJVBEDHEFL-UHFFFAOYSA-N
XLogP2.20
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
2-bromo-1-(5-bromo-2-methoxy-4-nitrophenyl)ethanone
CID 171007933
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
2-bromo-1-(5-iodo-2-methoxy-4-nitrophenyl)ethanone
CID 171012232
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid?
The IUPAC name of 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid (CID 171011243) is 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid.
What is the SMILES notation for 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid?
The canonical SMILES for 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid is COc1cc([N+](=O)[O-])c(CBr)cc1C(=O)O.
What is the InChIKey of 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid?
The InChIKey is VIEKFJVBEDHEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO5/c1-16-8-3-7(11(14)15)5(4-10)2-6(8)9(12)13/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid?
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid has a molecular weight of 290.07 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid is sourced from PubChem (CID 171011243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).