1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid

C14H7ClN2O7S — CID 23463683

IUPAC1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1C2=O
InChIInChI=1S/C14H7ClN2O7S/c15-5-1-2-6-7(3-5)14(19)10-8(17(20)21)4-9(25(22,23)24)12(16)11(10)13(6)18/h1-4H,16H2,(H,22,23,24)
InChIKeyYKOGCKWXLPARQR-UHFFFAOYSA-N
MW382.74 g/mol
LogP1.85
Rot. Bonds2

About 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid

1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 23463683) has the molecular formula C14H7ClN2O7S and a molecular weight of 382.74 g/mol. Its IUPAC name is 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID23463683
Molecular FormulaC14H7ClN2O7S
Molecular Weight382.74 g/mol
Exact Mass381.97
IUPAC Name1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1C2=O
InChIInChI=1S/C14H7ClN2O7S/c15-5-1-2-6-7(3-5)14(19)10-8(17(20)21)4-9(25(22,23)24)12(16)11(10)13(6)18/h1-4H,16H2,(H,22,23,24)
InChIKeyYKOGCKWXLPARQR-UHFFFAOYSA-N
XLogP1.85
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 20541096
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685
sodium 1-amino-4-fluoro-9,10-dioxoanthracene-2,6-disulfonic acid
CID 71496331
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 3090905
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride
CID 54005549
1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid
CID 142641677
7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463689
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
1,4-diamino-6-chloro-9,10-dioxoanthracene-2,3-dicarbonitrile
CID 159694004
1-amino-4-(4-aminoanilino)-9,10-dioxoanthracene-2,7-disulfonic acid
CID 19926837

Frequently Asked Questions

What is the IUPAC name of 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid (CID 23463683) is 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccc(Cl)cc1C2=O.
What is the InChIKey of 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is YKOGCKWXLPARQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O7S/c15-5-1-2-6-7(3-5)14(19)10-8(17(20)21)4-9(25(22,23)24)12(16)11(10)13(6)18/h1-4H,16H2,(H,22,23,24).
What are the key properties of 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 382.74 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-chloro-4-nitro-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 23463683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).