N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide

C15H14BrNO3 — CID 114345303

IUPACN-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1cccc(O)c1O
InChIInChI=1S/C15H14BrNO3/c16-9-8-10-4-6-11(7-5-10)17-15(20)12-2-1-3-13(18)14(12)19/h1-7,18-19H,8-9H2,(H,17,20)
InChIKeyQYADHSXPGSORFU-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.29
Rot. Bonds4

About N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide

N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide (PubChem CID 114345303) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide
PubChem CID114345303
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC NameN-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1cccc(O)c1O
InChIInChI=1S/C15H14BrNO3/c16-9-8-10-4-6-11(7-5-10)17-15(20)12-2-1-3-13(18)14(12)19/h1-7,18-19H,8-9H2,(H,17,20)
InChIKeyQYADHSXPGSORFU-UHFFFAOYSA-N
XLogP3.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-(aminomethyl)phenyl]-2,3-dihydroxybenzamide
CID 114343071
N-[4-(2-bromoethyl)phenyl]-2,3-difluorobenzamide
CID 114310286
N-[3-(3-bromopropyl)phenyl]-2,3-dihydroxybenzamide
CID 114345344
2-hydroxy-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 61221414
N-[4-(2-aminoethyl)phenyl]-2-hydroxybenzamide
CID 62303022
2-hydroxy-N-[4-(2-hydroxyethyl)phenyl]-3-methylbenzamide
CID 61223601
5-bromo-N-[4-(2-bromoethyl)phenyl]-2-methylbenzamide
CID 114310322
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
N-[4-(bromomethyl)phenyl]-2,4-dihydroxybenzamide
CID 107726026
2,3-dihydroxy-N-[3-(3-hydroxypropyl)phenyl]benzamide
CID 114344635

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide (CID 114345303) is N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide is O=C(Nc1ccc(CCBr)cc1)c1cccc(O)c1O.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide?
The InChIKey is QYADHSXPGSORFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-9-8-10-4-6-11(7-5-10)17-15(20)12-2-1-3-13(18)14(12)19/h1-7,18-19H,8-9H2,(H,17,20).
What are the key properties of N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide?
N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide has a molecular weight of 336.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 114345303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).