(6S)-6-(4-isocyanophenyl)-1,4-oxazepane

C12H14N2O — CID 87412079

IUPAC(6S)-6-(4-isocyanophenyl)-1,4-oxazepane
SMILES[C-]#[N+]c1ccc([C@H]2CNCCOC2)cc1
InChIInChI=1S/C12H14N2O/c1-13-12-4-2-10(3-5-12)11-8-14-6-7-15-9-11/h2-5,11,14H,6-9H2/t11-/m0/s1
InChIKeyNQNHMOVKZBBMHZ-NSHDSACASA-N
MW202.26 g/mol
LogP1.94
Rot. Bonds1

About (6S)-6-(4-isocyanophenyl)-1,4-oxazepane

(6S)-6-(4-isocyanophenyl)-1,4-oxazepane (PubChem CID 87412079) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (6S)-6-(4-isocyanophenyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-6-(4-isocyanophenyl)-1,4-oxazepane
PubChem CID87412079
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(6S)-6-(4-isocyanophenyl)-1,4-oxazepane
SMILES[C-]#[N+]c1ccc([C@H]2CNCCOC2)cc1
InChIInChI=1S/C12H14N2O/c1-13-12-4-2-10(3-5-12)11-8-14-6-7-15-9-11/h2-5,11,14H,6-9H2/t11-/m0/s1
InChIKeyNQNHMOVKZBBMHZ-NSHDSACASA-N
XLogP1.94
TPSA25.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-isocyanophenyl)-1,4-oxazepane?
The IUPAC name of (6S)-6-(4-isocyanophenyl)-1,4-oxazepane (CID 87412079) is (6S)-6-(4-isocyanophenyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-6-(4-isocyanophenyl)-1,4-oxazepane?
The canonical SMILES for (6S)-6-(4-isocyanophenyl)-1,4-oxazepane is [C-]#[N+]c1ccc([C@H]2CNCCOC2)cc1.
What is the InChIKey of (6S)-6-(4-isocyanophenyl)-1,4-oxazepane?
The InChIKey is NQNHMOVKZBBMHZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O/c1-13-12-4-2-10(3-5-12)11-8-14-6-7-15-9-11/h2-5,11,14H,6-9H2/t11-/m0/s1.
What are the key properties of (6S)-6-(4-isocyanophenyl)-1,4-oxazepane?
(6S)-6-(4-isocyanophenyl)-1,4-oxazepane has a molecular weight of 202.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-isocyanophenyl)-1,4-oxazepane is sourced from PubChem (CID 87412079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).