N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine

C15H13N3O3 — CID 46827983

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
SMILESCC(Nc1ncccc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O3/c1-10(14-9-11-5-2-3-7-13(11)21-14)17-15-12(18(19)20)6-4-8-16-15/h2-10H,1H3,(H,16,17)
InChIKeyFOIUYZHMNBQWMJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.91
Rot. Bonds4

About N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine

N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine (PubChem CID 46827983) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
PubChem CID46827983
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
SMILESCC(Nc1ncccc1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O3/c1-10(14-9-11-5-2-3-7-13(11)21-14)17-15-12(18(19)20)6-4-8-16-15/h2-10H,1H3,(H,16,17)
InChIKeyFOIUYZHMNBQWMJ-UHFFFAOYSA-N
XLogP3.91
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095701
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 41075665
2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55545282
3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780
3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 51107792
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-2-amine
CID 9251966
2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 46827980
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 25488118
N-methyl-3-nitropyridin-2-amine
CID 556349
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine (CID 46827983) is N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine is CC(Nc1ncccc1[N+](=O)[O-])c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is FOIUYZHMNBQWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10(14-9-11-5-2-3-7-13(11)21-14)17-15-12(18(19)20)6-4-8-16-15/h2-10H,1H3,(H,16,17).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine?
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 283.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 46827983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).