2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one

C16H14N2O6 — CID 3156310

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
SMILESNC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)O1
InChIInChI=1S/C16H14N2O6/c17-16-15(18(20)21)13(14-9(19)2-1-3-11(14)24-16)8-4-5-10-12(6-8)23-7-22-10/h4-6,13H,1-3,7,17H2
InChIKeyXSNBBAJPQBFRFS-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.94
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one

2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one (PubChem CID 3156310) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
PubChem CID3156310
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
SMILESNC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)O1
InChIInChI=1S/C16H14N2O6/c17-16-15(18(20)21)13(14-9(19)2-1-3-11(14)24-16)8-4-5-10-12(6-8)23-7-22-10/h4-6,13H,1-3,7,17H2
InChIKeyXSNBBAJPQBFRFS-UHFFFAOYSA-N
XLogP1.94
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one (CID 3156310) is 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one is NC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)O1.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
The InChIKey is XSNBBAJPQBFRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c17-16-15(18(20)21)13(14-9(19)2-1-3-11(14)24-16)8-4-5-10-12(6-8)23-7-22-10/h4-6,13H,1-3,7,17H2.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one?
2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one has a molecular weight of 330.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one is sourced from PubChem (CID 3156310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).