7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one

C12H17N3O3 — CID 64926874

IUPAC7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(O)CCNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C12H17N3O3/c1-7(16)2-3-14-9-5-10-11(4-8(9)13)18-6-12(17)15-10/h4-5,7,14,16H,2-3,6,13H2,1H3,(H,15,17)
InChIKeyJOMHCAMQXBALHS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.78
Rot. Bonds4

About 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one

7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 64926874) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
PubChem CID64926874
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
SMILESCC(O)CCNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C12H17N3O3/c1-7(16)2-3-14-9-5-10-11(4-8(9)13)18-6-12(17)15-10/h4-5,7,14,16H,2-3,6,13H2,1H3,(H,15,17)
InChIKeyJOMHCAMQXBALHS-UHFFFAOYSA-N
XLogP0.78
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106095684
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-ethyl-N-methylpropanamide
CID 103106773
7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
CID 106155204

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one (CID 64926874) is 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one is CC(O)CCNc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is JOMHCAMQXBALHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(16)2-3-14-9-5-10-11(4-8(9)13)18-6-12(17)15-10/h4-5,7,14,16H,2-3,6,13H2,1H3,(H,15,17).
What are the key properties of 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one?
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 251.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 64926874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).