9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C15H14N2O3 — CID 68579767

IUPAC9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESO=[N+]([O-])c1ccc(-c2cccc3c2OCCNC3)cc1
InChIInChI=1S/C15H14N2O3/c18-17(19)13-6-4-11(5-7-13)14-3-1-2-12-10-16-8-9-20-15(12)14/h1-7,16H,8-10H2
InChIKeySPFBLMQQCRJLOZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.74
Rot. Bonds2

About 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 68579767) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID68579767
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESO=[N+]([O-])c1ccc(-c2cccc3c2OCCNC3)cc1
InChIInChI=1S/C15H14N2O3/c18-17(19)13-6-4-11(5-7-13)14-3-1-2-12-10-16-8-9-20-15(12)14/h1-7,16H,8-10H2
InChIKeySPFBLMQQCRJLOZ-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 68579767) is 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is O=[N+]([O-])c1ccc(-c2cccc3c2OCCNC3)cc1.
What is the InChIKey of 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is SPFBLMQQCRJLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-17(19)13-6-4-11(5-7-13)14-3-1-2-12-10-16-8-9-20-15(12)14/h1-7,16H,8-10H2.
What are the key properties of 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 270.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 68579767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).