6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one

C13H16N2O2 — CID 103075790

IUPAC6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(NCc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C13H16N2O2/c1-13(4-5-13)14-7-9-2-3-11-10(6-9)15-12(16)8-17-11/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIQDCNILIXCKLHF-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.66
Rot. Bonds3

About 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075790) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075790
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(NCc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C13H16N2O2/c1-13(4-5-13)14-7-9-2-3-11-10(6-9)15-12(16)8-17-11/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyIQDCNILIXCKLHF-UHFFFAOYSA-N
XLogP1.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[(4-methyloxan-4-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075799
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[(cyclopentyloxyamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075747
6-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075842

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one (CID 103075790) is 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one is CC1(NCc2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IQDCNILIXCKLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(4-5-13)14-7-9-2-3-11-10(6-9)15-12(16)8-17-11/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).