5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile

C13H15N3O2 — CID 54965942

IUPAC5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
SMILESN#CCCCCN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C13H15N3O2/c14-6-2-1-3-7-16-11-8-10(15)4-5-12(11)18-9-13(16)17/h4-5,8H,1-3,7,9,15H2
InChIKeyWNLRCGHEBACZIQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.69
Rot. Bonds4

About 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile

5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile (PubChem CID 54965942) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile.

Molecular Properties

Compound Name5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
PubChem CID54965942
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
SMILESN#CCCCCN1C(=O)COc2ccc(N)cc21
InChIInChI=1S/C13H15N3O2/c14-6-2-1-3-7-16-11-8-10(15)4-5-12(11)18-9-13(16)17/h4-5,8H,1-3,7,9,15H2
InChIKeyWNLRCGHEBACZIQ-UHFFFAOYSA-N
XLogP1.69
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
3-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]oxetane-3-carbonitrile
CID 115247785
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
CID 96695195
4-(6-amino-2-oxo-3,4-dihydroquinolin-1-yl)butanenitrile
CID 43446567
6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
CID 115179616

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile?
The IUPAC name of 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile (CID 54965942) is 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile.
What is the SMILES notation for 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile?
The canonical SMILES for 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile is N#CCCCCN1C(=O)COc2ccc(N)cc21.
What is the InChIKey of 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile?
The InChIKey is WNLRCGHEBACZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-6-2-1-3-7-16-11-8-10(15)4-5-12(11)18-9-13(16)17/h4-5,8H,1-3,7,9,15H2.
What are the key properties of 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile?
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile has a molecular weight of 245.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile is sourced from PubChem (CID 54965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).