disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate

C17H10N2Na2O9S2 — CID 88829538

IUPACdisodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate
SMILESO=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12)c1cccc([N+](=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C17H12N2O9S2.2Na/c20-17(10-2-1-3-12(6-10)19(21)22)18-16-9-14(30(26,27)28)8-11-7-13(29(23,24)25)4-5-15(11)16;;/h1-9H,(H,18,20)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyZAFIOPVNQMCXJG-UHFFFAOYSA-L
MW496.39 g/mol
LogP-4.18
Rot. Bonds5

About disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate

disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate (PubChem CID 88829538) has the molecular formula C17H10N2Na2O9S2 and a molecular weight of 496.39 g/mol. Its IUPAC name is disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate
PubChem CID88829538
Molecular FormulaC17H10N2Na2O9S2
Molecular Weight496.39 g/mol
Exact Mass495.96
IUPAC Namedisodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate
SMILESO=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12)c1cccc([N+](=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C17H12N2O9S2.2Na/c20-17(10-2-1-3-12(6-10)19(21)22)18-16-9-14(30(26,27)28)8-11-7-13(29(23,24)25)4-5-15(11)16;;/h1-9H,(H,18,20)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
InChIKeyZAFIOPVNQMCXJG-UHFFFAOYSA-L
XLogP-4.18
TPSA186.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 5-4.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
7-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348424
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-nitrobenzamide
CID 7921738
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
silver 3-nitrobenzenesulfonate
CID 139842266
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(1H-indol-4-yl)-3-nitrobenzamide
CID 57067531
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288

Frequently Asked Questions

What is the IUPAC name of disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate (CID 88829538) is disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate is O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc12)c1cccc([N+](=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate?
The InChIKey is ZAFIOPVNQMCXJG-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H12N2O9S2.2Na/c20-17(10-2-1-3-12(6-10)19(21)22)18-16-9-14(30(26,27)28)8-11-7-13(29(23,24)25)4-5-15(11)16;;/h1-9H,(H,18,20)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate?
disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate has a molecular weight of 496.39 g/mol, XLogP of -4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(3-nitrobenzoyl)amino]naphthalene-2,7-disulfonate is sourced from PubChem (CID 88829538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).