3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid

C11H10N2O8S2 — CID 143971979

IUPAC3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C11H10N2O8S2/c1-12-6-2-8-9(10(3-6)22(16,17)18)4-7(13(14)15)5-11(8)23(19,20)21/h2-5,12H,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyCORIOIZAMJFGQY-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.28
Rot. Bonds4

About 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid

3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid (PubChem CID 143971979) has the molecular formula C11H10N2O8S2 and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid
PubChem CID143971979
Molecular FormulaC11H10N2O8S2
Molecular Weight362.34 g/mol
Exact Mass361.99
IUPAC Name3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C11H10N2O8S2/c1-12-6-2-8-9(10(3-6)22(16,17)18)4-7(13(14)15)5-11(8)23(19,20)21/h2-5,12H,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyCORIOIZAMJFGQY-UHFFFAOYSA-N
XLogP1.28
TPSA163.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914
3-hydroxy-4-(iodoamino)-7-nitronaphthalene-1-sulfonic acid
CID 142275400
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
2-amino-5-nitro-3-(trifluoromethyl)benzenesulfonic acid
CID 23216665

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid?
The IUPAC name of 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid (CID 143971979) is 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid is CNc1cc(S(=O)(=O)O)c2cc([N+](=O)[O-])cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid?
The InChIKey is CORIOIZAMJFGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O8S2/c1-12-6-2-8-9(10(3-6)22(16,17)18)4-7(13(14)15)5-11(8)23(19,20)21/h2-5,12H,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid?
3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid has a molecular weight of 362.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-7-nitronaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 143971979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).