3-(2-acetyltetrazol-5-yl)xanthen-9-one

C16H10N4O3 — CID 10542665

IUPAC3-(2-acetyltetrazol-5-yl)xanthen-9-one
SMILESCC(=O)n1nnc(-c2ccc3c(=O)c4ccccc4oc3c2)n1
InChIInChI=1S/C16H10N4O3/c1-9(21)20-18-16(17-19-20)10-6-7-12-14(8-10)23-13-5-3-2-4-11(13)15(12)22/h2-8H,1H3
InChIKeyBGTYZFOLIJDGOW-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.26
Rot. Bonds1

About 3-(2-acetyltetrazol-5-yl)xanthen-9-one

3-(2-acetyltetrazol-5-yl)xanthen-9-one (PubChem CID 10542665) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-(2-acetyltetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name3-(2-acetyltetrazol-5-yl)xanthen-9-one
PubChem CID10542665
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name3-(2-acetyltetrazol-5-yl)xanthen-9-one
SMILESCC(=O)n1nnc(-c2ccc3c(=O)c4ccccc4oc3c2)n1
InChIInChI=1S/C16H10N4O3/c1-9(21)20-18-16(17-19-20)10-6-7-12-14(8-10)23-13-5-3-2-4-11(13)15(12)22/h2-8H,1H3
InChIKeyBGTYZFOLIJDGOW-UHFFFAOYSA-N
XLogP2.26
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 155541970
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CID 644397
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CID 156011757
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CID 2817492
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CID 146000
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CID 3086296
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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyltetrazol-5-yl)xanthen-9-one?
The IUPAC name of 3-(2-acetyltetrazol-5-yl)xanthen-9-one (CID 10542665) is 3-(2-acetyltetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 3-(2-acetyltetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 3-(2-acetyltetrazol-5-yl)xanthen-9-one is CC(=O)n1nnc(-c2ccc3c(=O)c4ccccc4oc3c2)n1.
What is the InChIKey of 3-(2-acetyltetrazol-5-yl)xanthen-9-one?
The InChIKey is BGTYZFOLIJDGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c1-9(21)20-18-16(17-19-20)10-6-7-12-14(8-10)23-13-5-3-2-4-11(13)15(12)22/h2-8H,1H3.
What are the key properties of 3-(2-acetyltetrazol-5-yl)xanthen-9-one?
3-(2-acetyltetrazol-5-yl)xanthen-9-one has a molecular weight of 306.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyltetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 10542665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).