1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate

C15H4Cl4NO5- — CID 163150396

IUPAC1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate
SMILESO=Cc1ccc2c([O-])c3c(Cl)c(Cl)c(Cl)c(Cl)c3c(O)c2c1[N+](=O)[O-]
InChIInChI=1S/C15H5Cl4NO5/c16-9-7-8(10(17)12(19)11(9)18)15(23)6-5(14(7)22)2-1-4(3-21)13(6)20(24)25/h1-3,22-23H/p-1
InChIKeyYBOODVSIWYYFPW-UHFFFAOYSA-M
MW420.01 g/mol
LogP5.11
Rot. Bonds2

About 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate

1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate (PubChem CID 163150396) has the molecular formula C15H4Cl4NO5- and a molecular weight of 420.01 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate
PubChem CID163150396
Molecular FormulaC15H4Cl4NO5-
Molecular Weight420.01 g/mol
Exact Mass417.88
IUPAC Name1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate
SMILESO=Cc1ccc2c([O-])c3c(Cl)c(Cl)c(Cl)c(Cl)c3c(O)c2c1[N+](=O)[O-]
InChIInChI=1S/C15H5Cl4NO5/c16-9-7-8(10(17)12(19)11(9)18)15(23)6-5(14(7)22)2-1-4(3-21)13(6)20(24)25/h1-3,22-23H/p-1
InChIKeyYBOODVSIWYYFPW-UHFFFAOYSA-M
XLogP5.11
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.01
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
4-fluoro-3-methyl-2-nitrobenzaldehyde
CID 118821863
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde
CID 87967625
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
2-chloro-3-hydroxy-6-nitrobenzaldehyde
CID 13147354
2-fluoro-4-methyl-3-nitrobenzaldehyde
CID 130767898
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
CID 171027691
ethane;3-methyl-2-nitrobenzaldehyde;propane
CID 165131834

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate?
The IUPAC name of 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate (CID 163150396) is 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate.
What is the SMILES notation for 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate?
The canonical SMILES for 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate is O=Cc1ccc2c([O-])c3c(Cl)c(Cl)c(Cl)c(Cl)c3c(O)c2c1[N+](=O)[O-].
What is the InChIKey of 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate?
The InChIKey is YBOODVSIWYYFPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H5Cl4NO5/c16-9-7-8(10(17)12(19)11(9)18)15(23)6-5(14(7)22)2-1-4(3-21)13(6)20(24)25/h1-3,22-23H/p-1.
What are the key properties of 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate?
1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate has a molecular weight of 420.01 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-6-formyl-10-hydroxy-5-nitroanthracen-9-olate is sourced from PubChem (CID 163150396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).