N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

C17H14N4O3 — CID 18095701

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCC(Nc1nc2ccccn2c1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C17H14N4O3/c1-11(14-10-12-6-2-3-7-13(12)24-14)18-16-17(21(22)23)20-9-5-4-8-15(20)19-16/h2-11,18H,1H3
InChIKeyBFRPAFXCNGPRRU-UHFFFAOYSA-N
MW322.32 g/mol
LogP4.16
Rot. Bonds4

About N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (PubChem CID 18095701) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
PubChem CID18095701
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCC(Nc1nc2ccccn2c1[N+](=O)[O-])c1cc2ccccc2o1
InChIInChI=1S/C17H14N4O3/c1-11(14-10-12-6-2-3-7-13(12)24-14)18-16-17(21(22)23)20-9-5-4-8-15(20)19-16/h2-11,18H,1H3
InChIKeyBFRPAFXCNGPRRU-UHFFFAOYSA-N
XLogP4.16
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 54.16
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 N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (CID 18095701) is N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is CC(Nc1nc2ccccn2c1[N+](=O)[O-])c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The InChIKey is BFRPAFXCNGPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11(14-10-12-6-2-3-7-13(12)24-14)18-16-17(21(22)23)20-9-5-4-8-15(20)19-16/h2-11,18H,1H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine has a molecular weight of 322.32 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 18095701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).