(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium

C9H11BrNO3+ — CID 143032379

IUPAC(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
SMILESCO[NH2+]c1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C9H10BrNO3/c1-13-9(12)7-4-3-6(10)5-8(7)11-14-2/h3-5,11H,1-2H3/p+1
InChIKeyXSQXCWYZUJHLCC-UHFFFAOYSA-O
MW261.09 g/mol
LogP0.99
Rot. Bonds3

About (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium

(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium (PubChem CID 143032379) has the molecular formula C9H11BrNO3+ and a molecular weight of 261.09 g/mol. Its IUPAC name is (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium.

Molecular Properties

Compound Name(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
PubChem CID143032379
Molecular FormulaC9H11BrNO3+
Molecular Weight261.09 g/mol
Exact Mass259.99
IUPAC Name(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
SMILESCO[NH2+]c1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C9H10BrNO3/c1-13-9(12)7-4-3-6(10)5-8(7)11-14-2/h3-5,11H,1-2H3/p+1
InChIKeyXSQXCWYZUJHLCC-UHFFFAOYSA-O
XLogP0.99
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-bromo-2-ethenoxybenzoate
CID 135381779
methyl 4-bromo-2-(1-isocyanoethenyl)benzoate
CID 176795412
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 4-bromo-2-(1-cyanoethenyl)benzoate
CID 163371701
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
CID 126841119
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 5-bromo-2-(trideuteriomethylamino)benzoate
CID 155292068
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium?
The IUPAC name of (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium (CID 143032379) is (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium.
What is the SMILES notation for (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium?
The canonical SMILES for (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium is CO[NH2+]c1cc(Br)ccc1C(=O)OC.
What is the InChIKey of (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium?
The InChIKey is XSQXCWYZUJHLCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10BrNO3/c1-13-9(12)7-4-3-6(10)5-8(7)11-14-2/h3-5,11H,1-2H3/p+1.
What are the key properties of (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium?
(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium has a molecular weight of 261.09 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxycarbonylphenyl)-methoxyazanium is sourced from PubChem (CID 143032379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).