[2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone

C19H13N3O5S — CID 3023359

IUPAC[2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone
SMILESNc1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C19H13N3O5S/c20-16-11-14(22(26)27)7-9-18(16)28-17-8-6-13(21(24)25)10-15(17)19(23)12-4-2-1-3-5-12/h1-11H,20H2
InChIKeyGQJMBYHJULRYJZ-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.47
Rot. Bonds6

About [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone

[2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone (PubChem CID 3023359) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone
PubChem CID3023359
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name[2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone
SMILESNc1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C19H13N3O5S/c20-16-11-14(22(26)27)7-9-18(16)28-17-8-6-13(21(24)25)10-15(17)19(23)12-4-2-1-3-5-12/h1-11H,20H2
InChIKeyGQJMBYHJULRYJZ-UHFFFAOYSA-N
XLogP4.47
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone (CID 3023359) is [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone is Nc1cc([N+](=O)[O-])ccc1Sc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone?
The InChIKey is GQJMBYHJULRYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S/c20-16-11-14(22(26)27)7-9-18(16)28-17-8-6-13(21(24)25)10-15(17)19(23)12-4-2-1-3-5-12/h1-11H,20H2.
What are the key properties of [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone?
[2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone has a molecular weight of 395.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-4-nitrophenyl)sulfanyl-5-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 3023359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).