3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde

C16H11ClN2O2 — CID 169436296

IUPAC3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde
SMILES[2H]c1c([2H])c(Nc2ccnc3cc(Cl)ccc23)c([2H])c([13CH]=O)c1O
InChIInChI=1S/C16H11ClN2O2/c17-11-1-3-13-14(5-6-18-15(13)8-11)19-12-2-4-16(21)10(7-12)9-20/h1-9,21H,(H,18,19)/i2D,4D,7D,9+1
InChIKeyAZKNHPGTHFOACE-IEJUKMQQSA-N
MW302.74 g/mol
LogP4.15
Rot. Bonds3

About 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde

3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde (PubChem CID 169436296) has the molecular formula C16H11ClN2O2 and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde.

Molecular Properties

Compound Name3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde
PubChem CID169436296
Molecular FormulaC16H11ClN2O2
Molecular Weight302.74 g/mol
Exact Mass302.07
IUPAC Name3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde
SMILES[2H]c1c([2H])c(Nc2ccnc3cc(Cl)ccc23)c([2H])c([13CH]=O)c1O
InChIInChI=1S/C16H11ClN2O2/c17-11-1-3-13-14(5-6-18-15(13)8-11)19-12-2-4-16(21)10(7-12)9-20/h1-9,21H,(H,18,19)/i2D,4D,7D,9+1
InChIKeyAZKNHPGTHFOACE-IEJUKMQQSA-N
XLogP4.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde?
The IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde (CID 169436296) is 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde.
What is the SMILES notation for 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde?
The canonical SMILES for 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde is [2H]c1c([2H])c(Nc2ccnc3cc(Cl)ccc23)c([2H])c([13CH]=O)c1O.
What is the InChIKey of 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde?
The InChIKey is AZKNHPGTHFOACE-IEJUKMQQSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-11-1-3-13-14(5-6-18-15(13)8-11)19-12-2-4-16(21)10(7-12)9-20/h1-9,21H,(H,18,19)/i2D,4D,7D,9+1.
What are the key properties of 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde?
3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde has a molecular weight of 302.74 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroquinolin-4-yl)amino]-2,4,5-trideuterio-6-hydroxy(13C)benzaldehyde is sourced from PubChem (CID 169436296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).