2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile

C14H10N4O3 — CID 82794901

IUPAC2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NC2COc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3/c15-7-9-5-6-16-14(13(9)18(19)20)17-11-8-21-12-4-2-1-3-10(11)12/h1-6,11H,8H2,(H,16,17)
InChIKeyWSXIFIVYRFWHML-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.41
Rot. Bonds3

About 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile

2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile (PubChem CID 82794901) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile
PubChem CID82794901
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(NC2COc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C14H10N4O3/c15-7-9-5-6-16-14(13(9)18(19)20)17-11-8-21-12-4-2-1-3-10(11)12/h1-6,11H,8H2,(H,16,17)
InChIKeyWSXIFIVYRFWHML-UHFFFAOYSA-N
XLogP2.41
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile (CID 82794901) is 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(NC2COc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile?
The InChIKey is WSXIFIVYRFWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c15-7-9-5-6-16-14(13(9)18(19)20)17-11-8-21-12-4-2-1-3-10(11)12/h1-6,11H,8H2,(H,16,17).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile?
2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile has a molecular weight of 282.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82794901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).