6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one

C12H15ClN2O2 — CID 115215423

IUPAC6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCCCCl)cc2NC1=O
InChIInChI=1S/C12H15ClN2O2/c1-8-12(16)15-10-7-9(14-6-2-5-13)3-4-11(10)17-8/h3-4,7-8,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyBNPPDGKKYKYWHG-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.45
Rot. Bonds4

About 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one

6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 115215423) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID115215423
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCCCCl)cc2NC1=O
InChIInChI=1S/C12H15ClN2O2/c1-8-12(16)15-10-7-9(14-6-2-5-13)3-4-11(10)17-8/h3-4,7-8,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyBNPPDGKKYKYWHG-UHFFFAOYSA-N
XLogP2.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
2-methyl-6-(1,3-thiazol-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 55248527
6-[3-chloropropyl(methyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215537
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
2-methyl-6-(2-methylpentylamino)-4H-1,4-benzoxazin-3-one
CID 43685662
2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 81307304
6-[(2-bromophenyl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 43232161
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
CID 115236902
6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 103817840

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one (CID 115215423) is 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NCCCCl)cc2NC1=O.
What is the InChIKey of 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is BNPPDGKKYKYWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-12(16)15-10-7-9(14-6-2-5-13)3-4-11(10)17-8/h3-4,7-8,14H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one?
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115215423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).