1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone

C12H12N2O2 — CID 82230704

IUPAC1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone
SMILESCC(=O)c1cc(N)c2oc(C3CC3)nc2c1
InChIInChI=1S/C12H12N2O2/c1-6(15)8-4-9(13)11-10(5-8)14-12(16-11)7-2-3-7/h4-5,7H,2-3,13H2,1H3
InChIKeyTXDHYHDHTRVTCD-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.49
Rot. Bonds2

About 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone

1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone (PubChem CID 82230704) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone
PubChem CID82230704
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone
SMILESCC(=O)c1cc(N)c2oc(C3CC3)nc2c1
InChIInChI=1S/C12H12N2O2/c1-6(15)8-4-9(13)11-10(5-8)14-12(16-11)7-2-3-7/h4-5,7H,2-3,13H2,1H3
InChIKeyTXDHYHDHTRVTCD-UHFFFAOYSA-N
XLogP2.49
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 82230247
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
1-(5-bromo-2-cyclopropyl-1,3-benzoxazol-7-yl)ethanone
CID 82233643
5-chloro-2-cyclopentyl-1,3-benzoxazol-7-amine
CID 82231734
7-tert-butyl-2-cyclopropyl-1,3-benzoxazol-5-amine
CID 82231334
1-(2-amino-6-cyclopropyl-4-pyridinyl)ethanone
CID 142559522
2-cyclopentyl-7-ethyl-1,3-benzoxazol-5-amine
CID 82231333
1-(2-cyclopentyl-1,3-benzoxazol-7-yl)ethanone
CID 82231282
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)propan-1-one
CID 82284648
2-cyclopropyl-5,7-difluoro-1,3-benzoxazole
CID 82230076
1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone
CID 174117969
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)butan-1-one
CID 82288409

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone?
The IUPAC name of 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone (CID 82230704) is 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone.
What is the SMILES notation for 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone?
The canonical SMILES for 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone is CC(=O)c1cc(N)c2oc(C3CC3)nc2c1.
What is the InChIKey of 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone?
The InChIKey is TXDHYHDHTRVTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-6(15)8-4-9(13)11-10(5-8)14-12(16-11)7-2-3-7/h4-5,7H,2-3,13H2,1H3.
What are the key properties of 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone?
1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone has a molecular weight of 216.24 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone is sourced from PubChem (CID 82230704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).