3,6-diaminochromen-2-one

C9H8N2O2 — CID 15444379

IUPAC3,6-diaminochromen-2-one
SMILESNc1ccc2oc(=O)c(N)cc2c1
InChIInChI=1S/C9H8N2O2/c10-6-1-2-8-5(3-6)4-7(11)9(12)13-8/h1-4H,10-11H2
InChIKeyHNFZRVRPBNVKLD-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.96
Rot. Bonds

About 3,6-diaminochromen-2-one

3,6-diaminochromen-2-one (PubChem CID 15444379) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3,6-diaminochromen-2-one.

Molecular Properties

Compound Name3,6-diaminochromen-2-one
PubChem CID15444379
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3,6-diaminochromen-2-one
SMILESNc1ccc2oc(=O)c(N)cc2c1
InChIInChI=1S/C9H8N2O2/c10-6-1-2-8-5(3-6)4-7(11)9(12)13-8/h1-4H,10-11H2
InChIKeyHNFZRVRPBNVKLD-UHFFFAOYSA-N
XLogP0.96
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-diaminochromen-2-one?
The IUPAC name of 3,6-diaminochromen-2-one (CID 15444379) is 3,6-diaminochromen-2-one.
What is the SMILES notation for 3,6-diaminochromen-2-one?
The canonical SMILES for 3,6-diaminochromen-2-one is Nc1ccc2oc(=O)c(N)cc2c1.
What is the InChIKey of 3,6-diaminochromen-2-one?
The InChIKey is HNFZRVRPBNVKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-6-1-2-8-5(3-6)4-7(11)9(12)13-8/h1-4H,10-11H2.
What are the key properties of 3,6-diaminochromen-2-one?
3,6-diaminochromen-2-one has a molecular weight of 176.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diaminochromen-2-one is sourced from PubChem (CID 15444379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).