1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid

C27H21N3O5S — CID 174294275

IUPAC1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid
SMILESO=[N+]([O-])C1(c2cccc3c2=CCc2c4c(ccc2=3)=CCCC4)N=C(S(=O)(=O)O)N=Cc2ccccc21
InChIInChI=1S/C27H21N3O5S/c31-30(32)27(24-10-4-2-7-18(24)16-28-26(29-27)36(33,34)35)25-11-5-9-20-22-13-12-17-6-1-3-8-19(17)21(22)14-15-23(20)25/h2,4-7,9-13,15-16H,1,3,8,14H2,(H,33,34,35)
InChIKeyXFGXMZJBHUFNPA-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.58
Rot. Bonds2

About 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid

1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid (PubChem CID 174294275) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid.

Molecular Properties

Compound Name1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid
PubChem CID174294275
Molecular FormulaC27H21N3O5S
Molecular Weight499.55 g/mol
Exact Mass499.12
IUPAC Name1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid
SMILESO=[N+]([O-])C1(c2cccc3c2=CCc2c4c(ccc2=3)=CCCC4)N=C(S(=O)(=O)O)N=Cc2ccccc21
InChIInChI=1S/C27H21N3O5S/c31-30(32)27(24-10-4-2-7-18(24)16-28-26(29-27)36(33,34)35)25-11-5-9-20-22-13-12-17-6-1-3-8-19(17)21(22)14-15-23(20)25/h2,4-7,9-13,15-16H,1,3,8,14H2,(H,33,34,35)
InChIKeyXFGXMZJBHUFNPA-UHFFFAOYSA-N
XLogP2.58
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.58
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 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid?
The IUPAC name of 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid (CID 174294275) is 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid.
What is the SMILES notation for 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid?
The canonical SMILES for 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid is O=[N+]([O-])C1(c2cccc3c2=CCc2c4c(ccc2=3)=CCCC4)N=C(S(=O)(=O)O)N=Cc2ccccc21.
What is the InChIKey of 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid?
The InChIKey is XFGXMZJBHUFNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5S/c31-30(32)27(24-10-4-2-7-18(24)16-28-26(29-27)36(33,34)35)25-11-5-9-20-22-13-12-17-6-1-3-8-19(17)21(22)14-15-23(20)25/h2,4-7,9-13,15-16H,1,3,8,14H2,(H,33,34,35).
What are the key properties of 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid?
1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid has a molecular weight of 499.55 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-1-(8,9,10,11-tetrahydrochrysen-1-yl)-2,4-benzodiazepine-3-sulfonic acid is sourced from PubChem (CID 174294275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).