3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile

C13H15N3O2 — CID 43207723

IUPAC3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15N3O2/c1-9(15-6-2-5-14)10-3-4-12-11(7-10)16-13(17)8-18-12/h3-4,7,9,15H,2,6,8H2,1H3,(H,16,17)
InChIKeyCKJQPKNJWRLYBN-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.58
Rot. Bonds4

About 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile

3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile (PubChem CID 43207723) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
PubChem CID43207723
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15N3O2/c1-9(15-6-2-5-14)10-3-4-12-11(7-10)16-13(17)8-18-12/h3-4,7,9,15H,2,6,8H2,1H3,(H,16,17)
InChIKeyCKJQPKNJWRLYBN-UHFFFAOYSA-N
XLogP1.58
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
6-[1-[(1-hydroxycyclopentyl)methylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 65105217
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
methyl 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoate
CID 43322249
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-(2-imidazol-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61323673
6-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 106396189
6-[1-(2-thiophen-3-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 61475042
6-[1-(3-ethenoxypropylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43207367
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
6-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104759503

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile (CID 43207723) is 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile is CC(NCCC#N)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
The InChIKey is CKJQPKNJWRLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(15-6-2-5-14)10-3-4-12-11(7-10)16-13(17)8-18-12/h3-4,7,9,15H,2,6,8H2,1H3,(H,16,17).
What are the key properties of 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile?
3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile has a molecular weight of 245.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile is sourced from PubChem (CID 43207723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).