9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one

C20H13Cl2NO3 — CID 142434418

IUPAC9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESCc1cc(N)ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C20H13Cl2NO3/c1-9-4-10(23)2-3-11(9)20-12-5-14(21)16(24)7-18(12)26-19-8-17(25)15(22)6-13(19)20/h2-8,24H,23H2,1H3
InChIKeyMGBHVAOGNGDSNF-UHFFFAOYSA-N
MW386.23 g/mol
LogP5.47
Rot. Bonds1

About 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one

9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one (PubChem CID 142434418) has the molecular formula C20H13Cl2NO3 and a molecular weight of 386.23 g/mol. Its IUPAC name is 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
PubChem CID142434418
Molecular FormulaC20H13Cl2NO3
Molecular Weight386.23 g/mol
Exact Mass385.03
IUPAC Name9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESCc1cc(N)ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C20H13Cl2NO3/c1-9-4-10(23)2-3-11(9)20-12-5-14(21)16(24)7-18(12)26-19-8-17(25)15(22)6-13(19)20/h2-8,24H,23H2,1H3
InChIKeyMGBHVAOGNGDSNF-UHFFFAOYSA-N
XLogP5.47
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.23
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[4-Amino-2-(trifluoromethyl)phenyl]-6-hydroxyxanthen-3-one
CID 58828215
5-Amino-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102287994
2-(2,7-Dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
5-Azido-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102287996
5-Azido-2-[4-(carboxymethyl)-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 44183483
3-[(3-Aminophenyl)methyl]-6-chloro-7-hydroxy-4-methylchromen-2-one
CID 59139420
3-(3-Aminophenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one
CID 88930305
2,3-Diamino-6-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101948125
9-[4-Amino-2-(hydroxymethyl)phenyl]-6-hydroxyxanthen-3-one
CID 144389708
9-[4-Amino-3-[2-(2-amino-5-methylphenoxy)ethenoxy]phenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
CID 152745143
9-(5-Amino-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 156149534
9-(4,5-Diamino-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 170007021

Frequently Asked Questions

What is the IUPAC name of 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one?
The IUPAC name of 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one (CID 142434418) is 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one is Cc1cc(N)ccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one?
The InChIKey is MGBHVAOGNGDSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO3/c1-9-4-10(23)2-3-11(9)20-12-5-14(21)16(24)7-18(12)26-19-8-17(25)15(22)6-13(19)20/h2-8,24H,23H2,1H3.
What are the key properties of 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one?
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one has a molecular weight of 386.23 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one is sourced from PubChem (CID 142434418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).