(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one

C11H14N2O2 — CID 96617341

IUPAC(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one
SMILESCCC[C@H]1Oc2cccc(N)c2NC1=O
InChIInChI=1S/C11H14N2O2/c1-2-4-9-11(14)13-10-7(12)5-3-6-8(10)15-9/h3,5-6,9H,2,4,12H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyNLMKVFNLQGZTEQ-SECBINFHSA-N
MW206.25 g/mol
LogP1.77
Rot. Bonds2

About (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one

(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one (PubChem CID 96617341) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one
PubChem CID96617341
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one
SMILESCCC[C@H]1Oc2cccc(N)c2NC1=O
InChIInChI=1S/C11H14N2O2/c1-2-4-9-11(14)13-10-7(12)5-3-6-8(10)15-9/h3,5-6,9H,2,4,12H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyNLMKVFNLQGZTEQ-SECBINFHSA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 141475665
5-amino-2,2-diethyl-4H-1,4-benzoxazin-3-one
CID 82177370
7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one
CID 24740572
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
5-amino-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82346193
2-(2-aminoethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990341
2-butyl-N-(furan-2-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 119055591
2-ethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 13087443
2-(3-amino-3-methylbutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990354
5-amino-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115095841
2-[2-(4-ethylpiperazin-1-yl)ethyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 2766170

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one (CID 96617341) is (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one is CCC[C@H]1Oc2cccc(N)c2NC1=O.
What is the InChIKey of (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one?
The InChIKey is NLMKVFNLQGZTEQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-4-9-11(14)13-10-7(12)5-3-6-8(10)15-9/h3,5-6,9H,2,4,12H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one?
(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one has a molecular weight of 206.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 96617341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).