(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile

C17H13BrN2O2 — CID 7203511

IUPAC(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](Br)[C@H](O)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C17H13BrN2O2/c18-15-14(10-19)20(17(22)11-6-2-1-3-7-11)13-9-5-4-8-12(13)16(15)21/h1-9,14-16,21H/t14-,15-,16-/m1/s1
InChIKeyPKNLRSBYSSNFHC-BZUAXINKSA-N
MW357.21 g/mol
LogP3.04
Rot. Bonds1

About (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile

(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile (PubChem CID 7203511) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile
PubChem CID7203511
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile
SMILESN#C[C@@H]1[C@@H](Br)[C@H](O)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C17H13BrN2O2/c18-15-14(10-19)20(17(22)11-6-2-1-3-7-11)13-9-5-4-8-12(13)16(15)21/h1-9,14-16,21H/t14-,15-,16-/m1/s1
InChIKeyPKNLRSBYSSNFHC-BZUAXINKSA-N
XLogP3.04
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1aR,2S,7bS)-3-benzoyl-1-(4-methylphenyl)sulfonyl-2,7b-dihydro-1aH-azirino[2,3-c]quinoline-2-carbonitrile
CID 102460276
[(2S,3S,4S)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
CID 15781462
[(2R,3S,4R)-3,4-dihydroxy-2,6-dimethyl-3,4-dihydro-2H-quinolin-1-yl]-phenylmethanone
CID 6545382
(1S,2S,3S,4R)-1-benzoyl-3,4-dibromo-1,2,3,4-tetrahydronaphthalene-2-carbonitrile
CID 124932522
(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone
CID 10541961
(1R,2S,3S,4R)-2,3-dibromo-1,2,3,4-tetrahydronaphthalene-1,4-diol
CID 12740385
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
1-acetyl-5-benzoyl-3-methyl-4H-pyrrolo[3,2-c]quinoline-4-carbonitrile
CID 15380328
(2-ethyl-3-methylidene-2H-indol-1-yl)-phenylmethanone
CID 11587010
[(2S,7S)-1-benzoyl-2,7-dimethyl-2,3,4,7,8,9-hexahydropyrido[2,3-g]quinolin-6-yl]-phenylmethanone
CID 7053300
(2,4-dimethyl-2,3-dihydroquinoxalin-1-yl)-phenylmethanone
CID 10515904
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile?
The IUPAC name of (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile (CID 7203511) is (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile?
The canonical SMILES for (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile is N#C[C@@H]1[C@@H](Br)[C@H](O)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile?
The InChIKey is PKNLRSBYSSNFHC-BZUAXINKSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-15-14(10-19)20(17(22)11-6-2-1-3-7-11)13-9-5-4-8-12(13)16(15)21/h1-9,14-16,21H/t14-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile?
(2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile has a molecular weight of 357.21 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-1-benzoyl-3-bromo-4-hydroxy-3,4-dihydro-2H-quinoline-2-carbonitrile is sourced from PubChem (CID 7203511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).