(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

C17H15NO4 — CID 82251883

IUPAC(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c19-17(14-6-1-2-7-15(14)18(20)21)13-8-9-16-12(11-13)5-3-4-10-22-16/h1-2,6-9,11H,3-5,10H2
InChIKeyLDNMFTBTUNUPRA-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.54
Rot. Bonds3

About (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (PubChem CID 82251883) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.

Molecular Properties

Compound Name(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
PubChem CID82251883
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15NO4/c19-17(14-6-1-2-7-15(14)18(20)21)13-8-9-16-12(11-13)5-3-4-10-22-16/h1-2,6-9,11H,3-5,10H2
InChIKeyLDNMFTBTUNUPRA-UHFFFAOYSA-N
XLogP3.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
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 (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The IUPAC name of (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (CID 82251883) is (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.
What is the SMILES notation for (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The canonical SMILES for (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is O=C(c1ccc2c(c1)CCCCO2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The InChIKey is LDNMFTBTUNUPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-17(14-6-1-2-7-15(14)18(20)21)13-8-9-16-12(11-13)5-3-4-10-22-16/h1-2,6-9,11H,3-5,10H2.
What are the key properties of (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone has a molecular weight of 297.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is sourced from PubChem (CID 82251883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).