5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine

C16H17N5O4 — CID 56806094

IUPAC5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1
InChIInChI=1S/C16H17N5O4/c22-20(23)14-3-1-12(2-4-14)10-19-8-7-13(11-19)18-16-6-5-15(9-17-16)21(24)25/h1-6,9,13H,7-8,10-11H2,(H,17,18)
InChIKeyDEJKYRPKPJAARY-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.58
Rot. Bonds6

About 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine

5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 56806094) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
PubChem CID56806094
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(CN2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1
InChIInChI=1S/C16H17N5O4/c22-20(23)14-3-1-12(2-4-14)10-19-8-7-13(11-19)18-16-6-5-15(9-17-16)21(24)25/h1-6,9,13H,7-8,10-11H2,(H,17,18)
InChIKeyDEJKYRPKPJAARY-UHFFFAOYSA-N
XLogP2.58
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
2-cyclopropyl-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyrimidin-4-amine
CID 172904212
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901084
N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 172893141
N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 75496969
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
[(3R,4S)-1-benzyl-4-[(5-nitro-2-pyridinyl)amino]piperidin-3-yl]methanol
CID 96508229

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine (CID 56806094) is 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine is O=[N+]([O-])c1ccc(CN2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1.
What is the InChIKey of 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is DEJKYRPKPJAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c22-20(23)14-3-1-12(2-4-14)10-19-8-7-13(11-19)18-16-6-5-15(9-17-16)21(24)25/h1-6,9,13H,7-8,10-11H2,(H,17,18).
What are the key properties of 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine?
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 343.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 56806094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).