3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine

C8H14N2O3 — CID 159173546

IUPAC3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
SMILESNN.O=C1OC(=O)C2CCCCC12
InChIInChI=1S/C8H10O3.H4N2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h5-6H,1-4H2;1-2H2
InChIKeyKLZLTAOIHCKAEK-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.31
Rot. Bonds

About 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine (PubChem CID 159173546) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
PubChem CID159173546
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
SMILESNN.O=C1OC(=O)C2CCCCC12
InChIInChI=1S/C8H10O3.H4N2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h5-6H,1-4H2;1-2H2
InChIKeyKLZLTAOIHCKAEK-UHFFFAOYSA-N
XLogP-0.31
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
CID 144775444
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
(1R,4R,8S,11S)-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadecane-5,7,12,14-tetrone
CID 139050845
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;phthalic acid
CID 160620159
(1R,8R,13S,20R)-3,6,15,18-tetraoxatricyclo[18.4.0.08,13]tetracosane-2,7,14,19-tetrone
CID 7052269
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
CID 98532966
(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 54251539
(3aR,7aR)-5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98042897
5-hydroxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 88902926
(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
CID 59360171
(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
CID 170383320

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine (CID 159173546) is 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine is NN.O=C1OC(=O)C2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine?
The InChIKey is KLZLTAOIHCKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.H4N2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h5-6H,1-4H2;1-2H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine?
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine has a molecular weight of 186.21 g/mol, XLogP of -0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine is sourced from PubChem (CID 159173546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).