(7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde

C7H6N2O2 — CID 163761639

IUPAC(7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde
SMILESO=CC1=CC=CC2=NON[C@H]12
InChIInChI=1S/C7H6N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4,7,9H/t7-/m1/s1
InChIKeyLYQYUATXRGBQIB-SSDOTTSWSA-N
MW150.14 g/mol
LogP-0.06
Rot. Bonds1

About (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde

(7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde (PubChem CID 163761639) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde.

Molecular Properties

Compound Name(7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde
PubChem CID163761639
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name(7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde
SMILESO=CC1=CC=CC2=NON[C@H]12
InChIInChI=1S/C7H6N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4,7,9H/t7-/m1/s1
InChIKeyLYQYUATXRGBQIB-SSDOTTSWSA-N
XLogP-0.06
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
CID 87323024
4,4a-dihydro-3H-2,1,3,4-benzoxatriazine-5,6-dione
CID 163861571
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-4-carbaldehyde
CID 24756256
3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 22592403
2-ethoxy-2H-pyran-3-carbaldehyde
CID 88733641
cyclohepta-1,3,4,6-tetraene-1-carbaldehyde
CID 123878232
(5S)-5-methylcyclopentene-1-carbaldehyde
CID 101259456
7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one
CID 76847774
oxazepine-3-carbaldehyde
CID 139392338
2-amino-5-chloro-4aH-quinazolin-4-one
CID 73186122
2-(hydroxymethyl)-3a,7a-dihydro-1-benzofuran-7-carbaldehyde
CID 112712182
2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde
CID 112712834

Frequently Asked Questions

What is the IUPAC name of (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde?
The IUPAC name of (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde (CID 163761639) is (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde.
What is the SMILES notation for (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde?
The canonical SMILES for (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde is O=CC1=CC=CC2=NON[C@H]12.
What is the InChIKey of (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde?
The InChIKey is LYQYUATXRGBQIB-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H6N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4,7,9H/t7-/m1/s1.
What are the key properties of (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde?
(7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde has a molecular weight of 150.14 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1,7a-dihydro-2,1,3-benzoxadiazole-7-carbaldehyde is sourced from PubChem (CID 163761639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).