Coumarin, 3,4-diamino-

C9H8N2O2 — CID 38046

IUPAC3,4-diaminochromen-2-one
SMILESC1=CC=C2C(=C1)C(=C(C(=O)O2)N)N
InChIInChI=1S/C9H8N2O2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H,10-11H2
InChIKeyBBVQKTUQIJKCAD-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.50
Rot. Bonds

About Coumarin, 3,4-diamino-

Coumarin, 3,4-diamino- (PubChem CID 38046) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3,4-diaminochromen-2-one.

Molecular Properties

Compound NameCoumarin, 3,4-diamino-
PubChem CID38046
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3,4-diaminochromen-2-one
SMILESC1=CC=C2C(=C1)C(=C(C(=O)O2)N)N
InChIInChI=1S/C9H8N2O2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H,10-11H2
InChIKeyBBVQKTUQIJKCAD-UHFFFAOYSA-N
XLogP0.50
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity273

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-3-nitro-2H-1-benzopyran-2-one
CID 38044
4-Aminocoumarin
CID 820807
Coumarin, 3-amino-4-methylamino-
CID 42997
4-Morpholin-4-yl-chromen-2-one
CID 804048
3-Aminocoumarin
CID 74217
6-(aminomethyl)-2H-chromen-2-one
CID 45485270
4-Piperidin-1-yl-chromen-2-one
CID 686127
4-(benzylamino)-2H-chromen-2-one
CID 825502
Coumarin, 4-diethylamino-3-nitro-
CID 39686
3-Amino-4-benzylaminocoumarin
CID 42999
Coumarin, 3-amino-4-(4-methyl-1-piperazinyl)-
CID 43003
4-Methylamino-3-nitrocoumarin
CID 39682

Frequently Asked Questions

What is the IUPAC name of Coumarin, 3,4-diamino-?
The IUPAC name of Coumarin, 3,4-diamino- (CID 38046) is 3,4-diaminochromen-2-one.
What is the SMILES notation for Coumarin, 3,4-diamino-?
The canonical SMILES for Coumarin, 3,4-diamino- is C1=CC=C2C(=C1)C(=C(C(=O)O2)N)N.
What is the InChIKey of Coumarin, 3,4-diamino-?
The InChIKey is BBVQKTUQIJKCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H,10-11H2.
What are the key properties of Coumarin, 3,4-diamino-?
Coumarin, 3,4-diamino- has a molecular weight of 176.17 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Coumarin, 3,4-diamino- is sourced from PubChem (CID 38046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).