2,4-dinitroaniline;sulfuric acid

C6H7N3O8S — CID 174852217

IUPAC2,4-dinitroaniline;sulfuric acid
SMILESNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C6H5N3O4.H2O4S/c7-5-2-1-4(8(10)11)3-6(5)9(12)13;1-5(2,3)4/h1-3H,7H2;(H2,1,2,3,4)
InChIKeyPAYAXGCNSRDJTP-UHFFFAOYSA-N
MW281.20 g/mol
LogP0.43
Rot. Bonds2

About 2,4-dinitroaniline;sulfuric acid

2,4-dinitroaniline;sulfuric acid (PubChem CID 174852217) has the molecular formula C6H7N3O8S and a molecular weight of 281.20 g/mol. Its IUPAC name is 2,4-dinitroaniline;sulfuric acid.

Molecular Properties

Compound Name2,4-dinitroaniline;sulfuric acid
PubChem CID174852217
Molecular FormulaC6H7N3O8S
Molecular Weight281.20 g/mol
Exact Mass281.00
IUPAC Name2,4-dinitroaniline;sulfuric acid
SMILESNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=S(=O)(O)O
InChIInChI=1S/C6H5N3O4.H2O4S/c7-5-2-1-4(8(10)11)3-6(5)9(12)13;1-5(2,3)4/h1-3H,7H2;(H2,1,2,3,4)
InChIKeyPAYAXGCNSRDJTP-UHFFFAOYSA-N
XLogP0.43
TPSA186.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 50.43
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'}

Analyze 2,4-dinitroaniline;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dinitroaniline;4-nitrobenzoyl chloride
CID 161258688
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
2-bromo-4,6-dinitroaniline;sulfuric acid
CID 174616182
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
CID 45157719
CID 45157719
azane;2,4-dinitrophenol;hydrate
CID 174664401
4-amino-3-nitrobenzenethiol
CID 11423822
4-chloro-2-nitroaniline
CID 6979
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitroaniline;sulfuric acid?
The IUPAC name of 2,4-dinitroaniline;sulfuric acid (CID 174852217) is 2,4-dinitroaniline;sulfuric acid.
What is the SMILES notation for 2,4-dinitroaniline;sulfuric acid?
The canonical SMILES for 2,4-dinitroaniline;sulfuric acid is Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=S(=O)(O)O.
What is the InChIKey of 2,4-dinitroaniline;sulfuric acid?
The InChIKey is PAYAXGCNSRDJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O4.H2O4S/c7-5-2-1-4(8(10)11)3-6(5)9(12)13;1-5(2,3)4/h1-3H,7H2;(H2,1,2,3,4).
What are the key properties of 2,4-dinitroaniline;sulfuric acid?
2,4-dinitroaniline;sulfuric acid has a molecular weight of 281.20 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitroaniline;sulfuric acid is sourced from PubChem (CID 174852217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).