2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile

C13H15N3O2 — CID 115253534

IUPAC2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
SMILESCCC(C#N)CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15N3O2/c1-2-9(6-14)7-15-10-3-4-12-11(5-10)16-13(17)8-18-12/h3-5,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyKVJKUGKTHMNTLN-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.98
Rot. Bonds4

About 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile

2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile (PubChem CID 115253534) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
PubChem CID115253534
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
SMILESCCC(C#N)CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15N3O2/c1-2-9(6-14)7-15-10-3-4-12-11(5-10)16-13(17)8-18-12/h3-5,9,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyKVJKUGKTHMNTLN-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
CID 115254801
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid
CID 115122875
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile?
The IUPAC name of 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile (CID 115253534) is 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile.
What is the SMILES notation for 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile?
The canonical SMILES for 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile is CCC(C#N)CNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile?
The InChIKey is KVJKUGKTHMNTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-9(6-14)7-15-10-3-4-12-11(5-10)16-13(17)8-18-12/h3-5,9,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile?
2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile has a molecular weight of 245.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile is sourced from PubChem (CID 115253534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).