(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

C16H16N2O4 — CID 159829994

IUPAC(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc2c1CCNC[C@H]2c1ccccc1
InChIInChI=1S/C16H16N2O4/c19-14-8-12-11(15(16(14)20)18(21)22)6-7-17-9-13(12)10-4-2-1-3-5-10/h1-5,8,13,17,19-20H,6-7,9H2/t13-/m0/s1
InChIKeyHLMRYCLVBPSZNG-ZDUSSCGKSA-N
MW300.31 g/mol
LogP2.28
Rot. Bonds2

About (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (PubChem CID 159829994) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
PubChem CID159829994
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESO=[N+]([O-])c1c(O)c(O)cc2c1CCNC[C@H]2c1ccccc1
InChIInChI=1S/C16H16N2O4/c19-14-8-12-11(15(16(14)20)18(21)22)6-7-17-9-13(12)10-4-2-1-3-5-10/h1-5,8,13,17,19-20H,6-7,9H2/t13-/m0/s1
InChIKeyHLMRYCLVBPSZNG-ZDUSSCGKSA-N
XLogP2.28
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The IUPAC name of (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (CID 159829994) is (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.
What is the SMILES notation for (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The canonical SMILES for (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is O=[N+]([O-])c1c(O)c(O)cc2c1CCNC[C@H]2c1ccccc1.
What is the InChIKey of (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The InChIKey is HLMRYCLVBPSZNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-14-8-12-11(15(16(14)20)18(21)22)6-7-17-9-13(12)10-4-2-1-3-5-10/h1-5,8,13,17,19-20H,6-7,9H2/t13-/m0/s1.
What are the key properties of (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol has a molecular weight of 300.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is sourced from PubChem (CID 159829994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).