4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol

C16H16N4O3 — CID 165344050

IUPAC4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(C=NN2CCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C16H16N4O3/c21-16-6-5-14(20(22)23)9-13(16)11-18-19-8-2-4-15(19)12-3-1-7-17-10-12/h1,3,5-7,9-11,15,21H,2,4,8H2/t15-/m0/s1
InChIKeyJWEXWRAQBCEUPQ-HNNXBMFYSA-N
MW312.33 g/mol
LogP2.87
Rot. Bonds4

About 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol

4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol (PubChem CID 165344050) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol
PubChem CID165344050
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(C=NN2CCC[C@H]2c2cccnc2)c1
InChIInChI=1S/C16H16N4O3/c21-16-6-5-14(20(22)23)9-13(16)11-18-19-8-2-4-15(19)12-3-1-7-17-10-12/h1,3,5-7,9-11,15,21H,2,4,8H2/t15-/m0/s1
InChIKeyJWEXWRAQBCEUPQ-HNNXBMFYSA-N
XLogP2.87
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 10913511
2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
CID 135726926
3-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]pyridine
CID 40533269
(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213
3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 60699203
6-hydroxy-1-prop-2-enyl-5-[(E)-(2-pyridin-3-ylpiperidin-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135544677
2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135598107
(1R,2S,6R,7R,8R,10S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 136818015
(1S,2R,6R,7S,8S,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097461
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 137097464

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol?
The IUPAC name of 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol (CID 165344050) is 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol is O=[N+]([O-])c1ccc(O)c(C=NN2CCC[C@H]2c2cccnc2)c1.
What is the InChIKey of 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol?
The InChIKey is JWEXWRAQBCEUPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-16-6-5-14(20(22)23)9-13(16)11-18-19-8-2-4-15(19)12-3-1-7-17-10-12/h1,3,5-7,9-11,15,21H,2,4,8H2/t15-/m0/s1.
What are the key properties of 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol?
4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol has a molecular weight of 312.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 165344050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).