6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one

C14H16N2O3 — CID 116941983

IUPAC6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCC(=O)CC1
InChIInChI=1S/C14H16N2O3/c15-13(8-1-4-10(17)5-2-8)9-3-6-11-12(7-9)19-14(18)16-11/h3,6-8,13H,1-2,4-5,15H2,(H,16,18)
InChIKeyNAAQSOMNEYYDTF-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.88
Rot. Bonds2

About 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116941983) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID116941983
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2[nH]c(=O)oc2c1)C1CCC(=O)CC1
InChIInChI=1S/C14H16N2O3/c15-13(8-1-4-10(17)5-2-8)9-3-6-11-12(7-9)19-14(18)16-11/h3,6-8,13H,1-2,4-5,15H2,(H,16,18)
InChIKeyNAAQSOMNEYYDTF-UHFFFAOYSA-N
XLogP1.88
TPSA89.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino(oxan-4-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62905471
6-[amino(oxolan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61270850
6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116935441
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
4-[amino(1,3-benzoxazol-6-yl)methyl]cyclohexan-1-one
CID 116941976
6-[amino(2,3-dihydro-1-benzofuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322336
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62214454
6-[chloro(oxan-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 63015275

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one (CID 116941983) is 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one is NC(c1ccc2[nH]c(=O)oc2c1)C1CCC(=O)CC1.
What is the InChIKey of 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NAAQSOMNEYYDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c15-13(8-1-4-10(17)5-2-8)9-3-6-11-12(7-9)19-14(18)16-11/h3,6-8,13H,1-2,4-5,15H2,(H,16,18).
What are the key properties of 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 260.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(4-oxocyclohexyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116941983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).