pyrrolo[3,2-e][1,3]benzoxazol-7-one

C9H4N2O2 — CID 142649024

IUPACpyrrolo[3,2-e][1,3]benzoxazol-7-one
SMILESO=C1C=c2c(ccc3ocnc23)=N1
InChIInChI=1S/C9H4N2O2/c12-8-3-5-6(11-8)1-2-7-9(5)10-4-13-7/h1-4H
InChIKeyKGYYXCMBKFFDJR-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.23
Rot. Bonds

About pyrrolo[3,2-e][1,3]benzoxazol-7-one

pyrrolo[3,2-e][1,3]benzoxazol-7-one (PubChem CID 142649024) has the molecular formula C9H4N2O2 and a molecular weight of 172.14 g/mol. Its IUPAC name is pyrrolo[3,2-e][1,3]benzoxazol-7-one.

Molecular Properties

Compound Namepyrrolo[3,2-e][1,3]benzoxazol-7-one
PubChem CID142649024
Molecular FormulaC9H4N2O2
Molecular Weight172.14 g/mol
Exact Mass172.03
IUPAC Namepyrrolo[3,2-e][1,3]benzoxazol-7-one
SMILESO=C1C=c2c(ccc3ocnc23)=N1
InChIInChI=1S/C9H4N2O2/c12-8-3-5-6(11-8)1-2-7-9(5)10-4-13-7/h1-4H
InChIKeyKGYYXCMBKFFDJR-UHFFFAOYSA-N
XLogP-0.23
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoxazol-4(5h)-one
CID 21249923
4-But-1-en-2-yl-5-(1-fluoroethenyl)-1,3-oxazole
CID 171807382
4,5-Dihydro-1,3-benzoxazole
CID 17861785
5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-propyl-1,3-oxazole
CID 18960928
7H-1,3-benzoxazol-6-one
CID 20067062
5H-1,3-benzoxazole-4-thione
CID 22509383
2-(4H-1,3-benzoxazol-5-ylidene)acetic acid
CID 57164111
(2Z)-2-(4H-1,3-benzoxazol-5-ylidene)acetic acid
CID 67783527
4,4,5,5-Tetramethyl-1,3-benzoxazole
CID 69666691
5-Cyclohexa-1,3-dien-1-yl-4-methyl-1,3-oxazole
CID 90243606
6-Methyl-4,5-dihydro-1,3-benzoxazole
CID 90278042
5-Oxa-3,11,12-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2(6),3,7,9,11,13-heptaene
CID 91079448

Frequently Asked Questions

What is the IUPAC name of pyrrolo[3,2-e][1,3]benzoxazol-7-one?
The IUPAC name of pyrrolo[3,2-e][1,3]benzoxazol-7-one (CID 142649024) is pyrrolo[3,2-e][1,3]benzoxazol-7-one.
What is the SMILES notation for pyrrolo[3,2-e][1,3]benzoxazol-7-one?
The canonical SMILES for pyrrolo[3,2-e][1,3]benzoxazol-7-one is O=C1C=c2c(ccc3ocnc23)=N1.
What is the InChIKey of pyrrolo[3,2-e][1,3]benzoxazol-7-one?
The InChIKey is KGYYXCMBKFFDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O2/c12-8-3-5-6(11-8)1-2-7-9(5)10-4-13-7/h1-4H.
What are the key properties of pyrrolo[3,2-e][1,3]benzoxazol-7-one?
pyrrolo[3,2-e][1,3]benzoxazol-7-one has a molecular weight of 172.14 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[3,2-e][1,3]benzoxazol-7-one is sourced from PubChem (CID 142649024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).