9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate

C21H13F2N2O5- — CID 102140076

IUPAC9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate
SMILESCNc1ccc(-c2c3cc(F)c(=O)cc-3oc3cc([O-])c(F)cc23)c(C(=O)O)c1N
InChIInChI=1S/C21H14F2N2O5/c1-25-13-3-2-8(19(20(13)24)21(28)29)18-9-4-11(22)14(26)6-16(9)30-17-7-15(27)12(23)5-10(17)18/h2-7,25-26H,24H2,1H3,(H,28,29)/p-1
InChIKeyBJTLSPOVXMBXRZ-UHFFFAOYSA-M
MW411.34 g/mol
LogP3.24
Rot. Bonds3

About 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate

9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate (PubChem CID 102140076) has the molecular formula C21H13F2N2O5- and a molecular weight of 411.34 g/mol. Its IUPAC name is 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate
PubChem CID102140076
Molecular FormulaC21H13F2N2O5-
Molecular Weight411.34 g/mol
Exact Mass411.08
IUPAC Name9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate
SMILESCNc1ccc(-c2c3cc(F)c(=O)cc-3oc3cc([O-])c(F)cc23)c(C(=O)O)c1N
InChIInChI=1S/C21H14F2N2O5/c1-25-13-3-2-8(19(20(13)24)21(28)29)18-9-4-11(22)14(26)6-16(9)30-17-7-15(27)12(23)5-10(17)18/h2-7,25-26H,24H2,1H3,(H,28,29)/p-1
InChIKeyBJTLSPOVXMBXRZ-UHFFFAOYSA-M
XLogP3.24
TPSA128.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
6-(2-aminoethylamino)-2,7-difluoro-9-(2-methylphenyl)xanthen-3-one
CID 155930043
2-[[(1S)-4-[4,7-bis[(4S)-4-[bis(carboxylatomethyl)amino]-4-carboxybutanoyl]-10-[6-[[4-carboxy-3-(2,7-difluoro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]hexanoyl]-1,4,7,10-tetrazacyclododec-1-yl]-1-carboxy-4-oxobutyl]-(carboxylatomethyl)amino]acetate
CID 101456678
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
CID 88904003
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid
CID 58978876
2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
CID 130353464
5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 46869036
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid
CID 122453921
2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one
CID 159277905
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-2,7-difluoroxanthen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
CID 156663148

Frequently Asked Questions

What is the IUPAC name of 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate?
The IUPAC name of 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate (CID 102140076) is 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate is CNc1ccc(-c2c3cc(F)c(=O)cc-3oc3cc([O-])c(F)cc23)c(C(=O)O)c1N.
What is the InChIKey of 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate?
The InChIKey is BJTLSPOVXMBXRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14F2N2O5/c1-25-13-3-2-8(19(20(13)24)21(28)29)18-9-4-11(22)14(26)6-16(9)30-17-7-15(27)12(23)5-10(17)18/h2-7,25-26H,24H2,1H3,(H,28,29)/p-1.
What are the key properties of 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate?
9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate has a molecular weight of 411.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate is sourced from PubChem (CID 102140076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).