2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine

C12H13N5O4 — CID 174489221

IUPAC2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine
SMILESNc1ccc2c(c1)OCCO2.Nc1ccnc([N+](=O)[O-])n1
InChIInChI=1S/C8H9NO2.C4H4N4O2/c9-6-1-2-7-8(5-6)11-4-3-10-7;5-3-1-2-6-4(7-3)8(9)10/h1-2,5H,3-4,9H2;1-2H,(H2,5,6,7)
InChIKeyCYABXDACBBZYEM-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.01
Rot. Bonds1

About 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine

2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine (PubChem CID 174489221) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine
PubChem CID174489221
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine
SMILESNc1ccc2c(c1)OCCO2.Nc1ccnc([N+](=O)[O-])n1
InChIInChI=1S/C8H9NO2.C4H4N4O2/c9-6-1-2-7-8(5-6)11-4-3-10-7;5-3-1-2-6-4(7-3)8(9)10/h1-2,5H,3-4,9H2;1-2H,(H2,5,6,7)
InChIKeyCYABXDACBBZYEM-UHFFFAOYSA-N
XLogP1.01
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine (CID 174489221) is 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine is Nc1ccc2c(c1)OCCO2.Nc1ccnc([N+](=O)[O-])n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine?
The InChIKey is CYABXDACBBZYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C4H4N4O2/c9-6-1-2-7-8(5-6)11-4-3-10-7;5-3-1-2-6-4(7-3)8(9)10/h1-2,5H,3-4,9H2;1-2H,(H2,5,6,7).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine?
2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine has a molecular weight of 291.27 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-amine;2-nitropyrimidin-4-amine is sourced from PubChem (CID 174489221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).