3,4-diamino-3,4-dihydrochromen-2-one

C9H10N2O2 — CID 86031829

IUPAC3,4-diamino-3,4-dihydrochromen-2-one
SMILESNC1C(=O)Oc2ccccc2C1N
InChIInChI=1S/C9H10N2O2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4,7-8H,10-11H2
InChIKeyQMTOOPCWCXSTQX-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.07
Rot. Bonds

About 3,4-diamino-3,4-dihydrochromen-2-one

3,4-diamino-3,4-dihydrochromen-2-one (PubChem CID 86031829) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,4-diamino-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3,4-diamino-3,4-dihydrochromen-2-one
PubChem CID86031829
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3,4-diamino-3,4-dihydrochromen-2-one
SMILESNC1C(=O)Oc2ccccc2C1N
InChIInChI=1S/C9H10N2O2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4,7-8H,10-11H2
InChIKeyQMTOOPCWCXSTQX-UHFFFAOYSA-N
XLogP-0.07
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
ethane;3-(2-methoxyphenyl)-3H-1-benzofuran-2-one
CID 91371592
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
8,14-dioxapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 22895103
2-oxo-3H-1-benzofuran-3-sulfonic acid
CID 139748470
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
3,4-ditert-butyl-3,4-dihydrochromen-2-one
CID 131978924
3-methyl-3H-1-benzofuran-2-one;oxalonitrile
CID 174570179
8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one
CID 59286544

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-3,4-dihydrochromen-2-one?
The IUPAC name of 3,4-diamino-3,4-dihydrochromen-2-one (CID 86031829) is 3,4-diamino-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3,4-diamino-3,4-dihydrochromen-2-one?
The canonical SMILES for 3,4-diamino-3,4-dihydrochromen-2-one is NC1C(=O)Oc2ccccc2C1N.
What is the InChIKey of 3,4-diamino-3,4-dihydrochromen-2-one?
The InChIKey is QMTOOPCWCXSTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4,7-8H,10-11H2.
What are the key properties of 3,4-diamino-3,4-dihydrochromen-2-one?
3,4-diamino-3,4-dihydrochromen-2-one has a molecular weight of 178.19 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-3,4-dihydrochromen-2-one is sourced from PubChem (CID 86031829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).