3-amino-7,8-dimethoxy-6-nitrochromen-2-one

C11H10N2O6 — CID 134912023

IUPAC3-amino-7,8-dimethoxy-6-nitrochromen-2-one
SMILESCOc1c([N+](=O)[O-])cc2cc(N)c(=O)oc2c1OC
InChIInChI=1S/C11H10N2O6/c1-17-9-7(13(15)16)4-5-3-6(12)11(14)19-8(5)10(9)18-2/h3-4H,12H2,1-2H3
InChIKeyVHOSPWZCGFBMKS-UHFFFAOYSA-N
MW266.21 g/mol
LogP1.30
Rot. Bonds3

About 3-amino-7,8-dimethoxy-6-nitrochromen-2-one

3-amino-7,8-dimethoxy-6-nitrochromen-2-one (PubChem CID 134912023) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 3-amino-7,8-dimethoxy-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-amino-7,8-dimethoxy-6-nitrochromen-2-one
PubChem CID134912023
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name3-amino-7,8-dimethoxy-6-nitrochromen-2-one
SMILESCOc1c([N+](=O)[O-])cc2cc(N)c(=O)oc2c1OC
InChIInChI=1S/C11H10N2O6/c1-17-9-7(13(15)16)4-5-3-6(12)11(14)19-8(5)10(9)18-2/h3-4H,12H2,1-2H3
InChIKeyVHOSPWZCGFBMKS-UHFFFAOYSA-N
XLogP1.30
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7,8-dimethoxy-6-nitrochromen-2-one?
The IUPAC name of 3-amino-7,8-dimethoxy-6-nitrochromen-2-one (CID 134912023) is 3-amino-7,8-dimethoxy-6-nitrochromen-2-one.
What is the SMILES notation for 3-amino-7,8-dimethoxy-6-nitrochromen-2-one?
The canonical SMILES for 3-amino-7,8-dimethoxy-6-nitrochromen-2-one is COc1c([N+](=O)[O-])cc2cc(N)c(=O)oc2c1OC.
What is the InChIKey of 3-amino-7,8-dimethoxy-6-nitrochromen-2-one?
The InChIKey is VHOSPWZCGFBMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6/c1-17-9-7(13(15)16)4-5-3-6(12)11(14)19-8(5)10(9)18-2/h3-4H,12H2,1-2H3.
What are the key properties of 3-amino-7,8-dimethoxy-6-nitrochromen-2-one?
3-amino-7,8-dimethoxy-6-nitrochromen-2-one has a molecular weight of 266.21 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7,8-dimethoxy-6-nitrochromen-2-one is sourced from PubChem (CID 134912023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).