3-bromo-4-methoxy-5-nitrobenzoic acid;ethane

C10H12BrNO5 — CID 166130561

IUPAC3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
SMILESCC.COc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5.C2H6/c1-15-7-5(9)2-4(8(11)12)3-6(7)10(13)14;1-2/h2-3H,1H3,(H,11,12);1-2H3
InChIKeyCJUFYKFDFSHMJO-UHFFFAOYSA-N
MW306.11 g/mol
LogP3.09
Rot. Bonds3

About 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane

3-bromo-4-methoxy-5-nitrobenzoic acid;ethane (PubChem CID 166130561) has the molecular formula C10H12BrNO5 and a molecular weight of 306.11 g/mol. Its IUPAC name is 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane.

Molecular Properties

Compound Name3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
PubChem CID166130561
Molecular FormulaC10H12BrNO5
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
SMILESCC.COc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5.C2H6/c1-15-7-5(9)2-4(8(11)12)3-6(7)10(13)14;1-2/h2-3H,1H3,(H,11,12);1-2H3
InChIKeyCJUFYKFDFSHMJO-UHFFFAOYSA-N
XLogP3.09
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-nitrobenzoic acid
CID 167738502
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
potassium 1-bromo-5-(dinitromethyl)-2-methoxy-3-nitrobenzene
CID 75538913
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
6-methoxy-5-nitropyridine-3-carboxylic acid
CID 79001953
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane?
The IUPAC name of 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane (CID 166130561) is 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane.
What is the SMILES notation for 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane?
The canonical SMILES for 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane is CC.COc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane?
The InChIKey is CJUFYKFDFSHMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO5.C2H6/c1-15-7-5(9)2-4(8(11)12)3-6(7)10(13)14;1-2/h2-3H,1H3,(H,11,12);1-2H3.
What are the key properties of 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane?
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane has a molecular weight of 306.11 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-5-nitrobenzoic acid;ethane is sourced from PubChem (CID 166130561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).