4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid

C18H14N2O10S2 — CID 57198974

IUPAC4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C18H14N2O10S2/c1-9-4-11(20(23)24)2-3-14(9)18(22)19-15-7-12(31(25,26)27)5-10-6-13(32(28,29)30)8-16(21)17(10)15/h2-8,21H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30)
InChIKeyCYWIXSBYORNCOY-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.51
Rot. Bonds5

About 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid (PubChem CID 57198974) has the molecular formula C18H14N2O10S2 and a molecular weight of 482.45 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
PubChem CID57198974
Molecular FormulaC18H14N2O10S2
Molecular Weight482.45 g/mol
Exact Mass482.01
IUPAC Name4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C18H14N2O10S2/c1-9-4-11(20(23)24)2-3-14(9)18(22)19-15-7-12(31(25,26)27)5-10-6-13(32(28,29)30)8-16(21)17(10)15/h2-8,21H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30)
InChIKeyCYWIXSBYORNCOY-UHFFFAOYSA-N
XLogP2.51
TPSA201.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 173449567
CID 173449567
4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
CID 23465233
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 159943215
8-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348368
disodium;4-[(5-amino-2-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 88803062
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
CID 173442073
CID 173442073
7-hydroxy-6-[(5-methyl-2-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 57273230
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid (CID 57198974) is 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid is Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid?
The InChIKey is CYWIXSBYORNCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O10S2/c1-9-4-11(20(23)24)2-3-14(9)18(22)19-15-7-12(31(25,26)27)5-10-6-13(32(28,29)30)8-16(21)17(10)15/h2-8,21H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30).
What are the key properties of 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid?
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid has a molecular weight of 482.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 57198974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).