1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol

C9H12N2O2 — CID 112712302

IUPAC1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol
SMILESNCC(O)C1=CC=CC2C=NOC12
InChIInChI=1S/C9H12N2O2/c10-4-8(12)7-3-1-2-6-5-11-13-9(6)7/h1-3,5-6,8-9,12H,4,10H2
InChIKeyIRFQVWVLDSFGNW-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.20
Rot. Bonds2

About 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol

1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol (PubChem CID 112712302) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol
PubChem CID112712302
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol
SMILESNCC(O)C1=CC=CC2C=NOC12
InChIInChI=1S/C9H12N2O2/c10-4-8(12)7-3-1-2-6-5-11-13-9(6)7/h1-3,5-6,8-9,12H,4,10H2
InChIKeyIRFQVWVLDSFGNW-UHFFFAOYSA-N
XLogP-0.20
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3a,7a-Dihydro-1,2-benzoxazol-7-yl)ethanamine
CID 112711975
2-(3a,7a-Dihydro-1,2-benzoxazol-4-yl)ethanamine
CID 112711978
1-(3a,7a-Dihydro-1,2-benzoxazol-6-yl)-2-aminoethanol
CID 112712303
1-(3a,7a-Dihydro-1,2-benzoxazol-5-yl)-2-aminoethanol
CID 112712304
1-(3a,7a-Dihydro-1,2-benzoxazol-4-yl)-2-aminoethanol
CID 112712305
1-(3a,7a-Dihydro-1,2-benzothiazol-7-yl)-2-aminoethanol
CID 112713029

Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol?
The IUPAC name of 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol (CID 112712302) is 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol.
What is the SMILES notation for 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol?
The canonical SMILES for 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol is NCC(O)C1=CC=CC2C=NOC12.
What is the InChIKey of 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol?
The InChIKey is IRFQVWVLDSFGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-4-8(12)7-3-1-2-6-5-11-13-9(6)7/h1-3,5-6,8-9,12H,4,10H2.
What are the key properties of 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol?
1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol has a molecular weight of 180.21 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1,2-benzoxazol-7-yl)-2-aminoethanol is sourced from PubChem (CID 112712302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).