3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid

C10H10N2O8S2 — CID 154315447

IUPAC3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid
SMILESNc1cc2c(c(S(=O)(=O)O)c1)CC([N+](=O)[O-])(S(=O)(=O)O)C=C2
InChIInChI=1S/C10H10N2O8S2/c11-7-3-6-1-2-10(12(13)14,22(18,19)20)5-8(6)9(4-7)21(15,16)17/h1-4H,5,11H2,(H,15,16,17)(H,18,19,20)
InChIKeyWDOPLHJCYQJLSX-UHFFFAOYSA-N
MW350.33 g/mol
LogP-0.05
Rot. Bonds3

About 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid

3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid (PubChem CID 154315447) has the molecular formula C10H10N2O8S2 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid
PubChem CID154315447
Molecular FormulaC10H10N2O8S2
Molecular Weight350.33 g/mol
Exact Mass349.99
IUPAC Name3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid
SMILESNc1cc2c(c(S(=O)(=O)O)c1)CC([N+](=O)[O-])(S(=O)(=O)O)C=C2
InChIInChI=1S/C10H10N2O8S2/c11-7-3-6-1-2-10(12(13)14,22(18,19)20)5-8(6)9(4-7)21(15,16)17/h1-4H,5,11H2,(H,15,16,17)(H,18,19,20)
InChIKeyWDOPLHJCYQJLSX-UHFFFAOYSA-N
XLogP-0.05
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

1,5-dinitrocyclohexa-2,4-diene-1-sulfonic acid
CID 88694502
disodium;4-amino-2-oxido-6-sulfobenzoate
CID 101305665
1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid
CID 170560989
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
CID 86741867
CID 131877005
CID 131877005
potassium 5-amino-2-sulfophenolate
CID 101303999
6-methylsulfonyl-2,4,4-trinitrocyclohexa-1,5-dien-1-amine
CID 88745764
2,5-diamino-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59847377
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid?
The IUPAC name of 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid (CID 154315447) is 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid?
The canonical SMILES for 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid is Nc1cc2c(c(S(=O)(=O)O)c1)CC([N+](=O)[O-])(S(=O)(=O)O)C=C2.
What is the InChIKey of 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid?
The InChIKey is WDOPLHJCYQJLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O8S2/c11-7-3-6-1-2-10(12(13)14,22(18,19)20)5-8(6)9(4-7)21(15,16)17/h1-4H,5,11H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid?
3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid has a molecular weight of 350.33 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-nitro-8H-naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 154315447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).