7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene

C27H23N3O5S — CID 174294273

IUPAC7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene
SMILESC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3.O=[N+]([O-])c1ccc2c(c1)C=NC(S(=O)(=O)O)=NC2
InChIInChI=1S/C18H16.C9H7N3O5S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;13-12(14)8-2-1-6-4-10-9(18(15,16)17)11-5-7(6)3-8/h1,3,5-7,9-10,12H,2,4,8,11H2;1-3,5H,4H2,(H,15,16,17)
InChIKeyJXENVVXYUHBBHA-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.20
Rot. Bonds1

About 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene

7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene (PubChem CID 174294273) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene
PubChem CID174294273
Molecular FormulaC27H23N3O5S
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC Name7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene
SMILESC1=c2ccc3c(c2CCC1)CC=c1ccccc1=3.O=[N+]([O-])c1ccc2c(c1)C=NC(S(=O)(=O)O)=NC2
InChIInChI=1S/C18H16.C9H7N3O5S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;13-12(14)8-2-1-6-4-10-9(18(15,16)17)11-5-7(6)3-8/h1,3,5-7,9-10,12H,2,4,8,11H2;1-3,5H,4H2,(H,15,16,17)
InChIKeyJXENVVXYUHBBHA-UHFFFAOYSA-N
XLogP3.20
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene?
The IUPAC name of 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene (CID 174294273) is 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene is C1=c2ccc3c(c2CCC1)CC=c1ccccc1=3.O=[N+]([O-])c1ccc2c(c1)C=NC(S(=O)(=O)O)=NC2.
What is the InChIKey of 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene?
The InChIKey is JXENVVXYUHBBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C9H7N3O5S/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;13-12(14)8-2-1-6-4-10-9(18(15,16)17)11-5-7(6)3-8/h1,3,5-7,9-10,12H,2,4,8,11H2;1-3,5H,4H2,(H,15,16,17).
What are the key properties of 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene?
7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene has a molecular weight of 501.56 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1H-2,4-benzodiazepine-3-sulfonic acid;2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 174294273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).