3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one

C15H16N2O2 — CID 102173915

IUPAC3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one
SMILESCC(=[N+]=[N-])C(=O)CC1Cc2ccc3c(c2C1)COC3
InChIInChI=1S/C15H16N2O2/c1-9(17-16)15(18)6-10-4-11-2-3-12-7-19-8-14(12)13(11)5-10/h2-3,10H,4-8H2,1H3
InChIKeyLPYVVHXAOJCZTP-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.08
Rot. Bonds3

About 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one

3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one (PubChem CID 102173915) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one.

Molecular Properties

Compound Name3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one
PubChem CID102173915
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one
SMILESCC(=[N+]=[N-])C(=O)CC1Cc2ccc3c(c2C1)COC3
InChIInChI=1S/C15H16N2O2/c1-9(17-16)15(18)6-10-4-11-2-3-12-7-19-8-14(12)13(11)5-10/h2-3,10H,4-8H2,1H3
InChIKeyLPYVVHXAOJCZTP-UHFFFAOYSA-N
XLogP2.08
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(5-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propan-1-one
CID 117295672
1-(5-hydroxy-1,3-dihydro-2-benzofuran-4-yl)cyclopentane-1-carboxylic acid
CID 117373233
5-chloro-1,3-dihydro-2-benzofuran-4-ol
CID 122620490
2-(5-ethyl-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 71174187
4-(1-aminocyclopropyl)-1,3-dihydro-2-benzofuran-5-ol
CID 84771858
methyl 2-(4-amino-2,3-dihydro-1H-inden-2-yl)acetate
CID 105457459
4,5-dimethyl-1,3-dihydro-2-benzofuran
CID 59398603
1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylpent-4-en-1-one
CID 115802815
(4-hydroxy-2,3-dihydro-1H-inden-2-yl) acetate
CID 19782175
2-diazo-6-methyl-5-phenylheptan-3-one
CID 85167387
4-methyl-1,3-dihydro-2-benzofuran-5-amine
CID 55283822
4-(pyrrolidin-3-ylmethyl)-1,3-dihydro-2-benzofuran-5-ol
CID 84786785

Frequently Asked Questions

What is the IUPAC name of 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one?
The IUPAC name of 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one (CID 102173915) is 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one.
What is the SMILES notation for 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one?
The canonical SMILES for 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one is CC(=[N+]=[N-])C(=O)CC1Cc2ccc3c(c2C1)COC3.
What is the InChIKey of 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one?
The InChIKey is LPYVVHXAOJCZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-9(17-16)15(18)6-10-4-11-2-3-12-7-19-8-14(12)13(11)5-10/h2-3,10H,4-8H2,1H3.
What are the key properties of 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one?
3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one has a molecular weight of 256.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-1-(3,6,7,8-tetrahydro-1H-cyclopenta[e][2]benzofuran-7-yl)butan-2-one is sourced from PubChem (CID 102173915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).