6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one

C11H13N3O2 — CID 115256429

IUPAC6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESNC1(CNc2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C11H13N3O2/c12-11(3-4-11)6-13-7-1-2-8-9(5-7)16-10(15)14-8/h1-2,5,13H,3-4,6,12H2,(H,14,15)
InChIKeyHPBMOZASXYLHHV-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.02
Rot. Bonds3

About 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one

6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 115256429) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one
PubChem CID115256429
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one
SMILESNC1(CNc2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C11H13N3O2/c12-11(3-4-11)6-13-7-1-2-8-9(5-7)16-10(15)14-8/h1-2,5,13H,3-4,6,12H2,(H,14,15)
InChIKeyHPBMOZASXYLHHV-UHFFFAOYSA-N
XLogP1.02
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
CID 115227664
6-(3-hydroxypropylamino)-3H-1,3-benzoxazol-2-one
CID 115216677
6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one
CID 115203629
2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
1-cyano-N-(2-oxo-3H-1,3-benzoxazol-6-yl)cyclopropane-1-carboxamide
CID 115181430
1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
CID 34883375
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
1-benzyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 110411881
4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110838149

Frequently Asked Questions

What is the IUPAC name of 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one (CID 115256429) is 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one is NC1(CNc2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HPBMOZASXYLHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-11(3-4-11)6-13-7-1-2-8-9(5-7)16-10(15)14-8/h1-2,5,13H,3-4,6,12H2,(H,14,15).
What are the key properties of 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one?
6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 219.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115256429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).