methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate

C12H12BrNO4 — CID 168891078

IUPACmethyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Br)cc(NC(=O)C2CC2)c1O
InChIInChI=1S/C12H12BrNO4/c1-18-12(17)8-4-7(13)5-9(10(8)15)14-11(16)6-2-3-6/h4-6,15H,2-3H2,1H3,(H,14,16)
InChIKeyUXPZRULGURRGOT-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.29
Rot. Bonds3

About methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate

methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate (PubChem CID 168891078) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
PubChem CID168891078
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Namemethyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Br)cc(NC(=O)C2CC2)c1O
InChIInChI=1S/C12H12BrNO4/c1-18-12(17)8-4-7(13)5-9(10(8)15)14-11(16)6-2-3-6/h4-6,15H,2-3H2,1H3,(H,14,16)
InChIKeyUXPZRULGURRGOT-UHFFFAOYSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
CID 167021138
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CID 143625975
N-(3-acetyl-5-bromo-2-hydroxyphenyl)acetamide
CID 175187814
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919896
N-(2-methoxy-4,5-dimethylphenyl)cyclopropanecarboxamide
CID 110776819
N-(5-bromo-2-methoxyphenyl)piperidine-4-carboxamide
CID 54967697
methyl 3-[(2-bromoacetyl)amino]-5-chloro-2-hydroxybenzoate
CID 134990934
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
methyl 2-chloro-6-(cyclopropanecarbonylamino)benzoate
CID 141100148

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate?
The IUPAC name of methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate (CID 168891078) is methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate?
The canonical SMILES for methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate is COC(=O)c1cc(Br)cc(NC(=O)C2CC2)c1O.
What is the InChIKey of methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate?
The InChIKey is UXPZRULGURRGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-18-12(17)8-4-7(13)5-9(10(8)15)14-11(16)6-2-3-6/h4-6,15H,2-3H2,1H3,(H,14,16).
What are the key properties of methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate?
methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate has a molecular weight of 314.14 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate is sourced from PubChem (CID 168891078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).