5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol

C13H17N3O4 — CID 54166305

IUPAC5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol
SMILESNC1=NC(C(C[N+](=O)[O-])c2ccccc2)COCC1O
InChIInChI=1S/C13H17N3O4/c14-13-12(17)8-20-7-11(15-13)10(6-16(18)19)9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H2,14,15)
InChIKeyORWKQHAZSRMSNT-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.16
Rot. Bonds4

About 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol

5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol (PubChem CID 54166305) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol.

Molecular Properties

Compound Name5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol
PubChem CID54166305
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol
SMILESNC1=NC(C(C[N+](=O)[O-])c2ccccc2)COCC1O
InChIInChI=1S/C13H17N3O4/c14-13-12(17)8-20-7-11(15-13)10(6-16(18)19)9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H2,14,15)
InChIKeyORWKQHAZSRMSNT-UHFFFAOYSA-N
XLogP0.16
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol?
The IUPAC name of 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol (CID 54166305) is 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol.
What is the SMILES notation for 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol?
The canonical SMILES for 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol is NC1=NC(C(C[N+](=O)[O-])c2ccccc2)COCC1O.
What is the InChIKey of 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol?
The InChIKey is ORWKQHAZSRMSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-13-12(17)8-20-7-11(15-13)10(6-16(18)19)9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H2,14,15).
What are the key properties of 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol?
5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol has a molecular weight of 279.30 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-nitro-1-phenylethyl)-2,3,6,7-tetrahydro-1,4-oxazepin-6-ol is sourced from PubChem (CID 54166305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).