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

C16H14N4O3 — CID 32877185

IUPACN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESO=[N+]([O-])c1c(NC[C@@H]2Cc3ccccc3O2)nc2ccccn12
InChIInChI=1S/C16H14N4O3/c21-20(22)16-15(18-14-7-3-4-8-19(14)16)17-10-12-9-11-5-1-2-6-13(11)23-12/h1-8,12,17H,9-10H2/t12-/m0/s1
InChIKeyDONJHMSCCMPVLD-LBPRGKRZSA-N
MW310.31 g/mol
LogP2.66
Rot. Bonds4

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

N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (PubChem CID 32877185) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
PubChem CID32877185
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESO=[N+]([O-])c1c(NC[C@@H]2Cc3ccccc3O2)nc2ccccn12
InChIInChI=1S/C16H14N4O3/c21-20(22)16-15(18-14-7-3-4-8-19(14)16)17-10-12-9-11-5-1-2-6-13(11)23-12/h1-8,12,17H,9-10H2/t12-/m0/s1
InChIKeyDONJHMSCCMPVLD-LBPRGKRZSA-N
XLogP2.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.66
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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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 47087232
N-(2,3-dihydro-1-benzofuran-3-yl)-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 56800330
N-[2-(2-methylphenyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095557
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133418579
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 56790398
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095701
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethyl] 2-chloroimidazo[1,2-a]pyridine-3-carboxylate
CID 94391585
3-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrazin-2-amine
CID 62234283
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 61004259
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095354

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (CID 32877185) is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.
What is the SMILES notation for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The canonical SMILES for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is O=[N+]([O-])c1c(NC[C@@H]2Cc3ccccc3O2)nc2ccccn12.
What is the InChIKey of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The InChIKey is DONJHMSCCMPVLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-20(22)16-15(18-14-7-3-4-8-19(14)16)17-10-12-9-11-5-1-2-6-13(11)23-12/h1-8,12,17H,9-10H2/t12-/m0/s1.
What are the key properties of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine has a molecular weight of 310.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 32877185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).