5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile

C18H18N4O3 — CID 129488556

IUPAC5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NC[C@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C18H18N4O3/c19-10-15-9-16(22(23)24)12-21-18(15)20-11-14-7-4-8-25-17(14)13-5-2-1-3-6-13/h1-3,5-6,9,12,14,17H,4,7-8,11H2,(H,20,21)/t14-,17-/m1/s1
InChIKeyJCCOTOPBSHPPFN-RHSMWYFYSA-N
MW338.37 g/mol
LogP3.44
Rot. Bonds5

About 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile

5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 129488556) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
PubChem CID129488556
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NC[C@H]1CCCO[C@@H]1c1ccccc1
InChIInChI=1S/C18H18N4O3/c19-10-15-9-16(22(23)24)12-21-18(15)20-11-14-7-4-8-25-17(14)13-5-2-1-3-6-13/h1-3,5-6,9,12,14,17H,4,7-8,11H2,(H,20,21)/t14-,17-/m1/s1
InChIKeyJCCOTOPBSHPPFN-RHSMWYFYSA-N
XLogP3.44
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.44
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

2,4-dinitro-N-[(2-phenyloxolan-3-yl)methyl]aniline
CID 133353449
5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
CID 80612340
5-chloro-6-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carboxamide
CID 95141905
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
CID 47983510
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
2-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 154796204
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
CID 55021305
2-(2-cyclohexyloxyethylamino)-5-nitropyridine-3-carbonitrile
CID 62198247
2-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile (CID 129488556) is 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1NC[C@H]1CCCO[C@@H]1c1ccccc1.
What is the InChIKey of 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is JCCOTOPBSHPPFN-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H18N4O3/c19-10-15-9-16(22(23)24)12-21-18(15)20-11-14-7-4-8-25-17(14)13-5-2-1-3-6-13/h1-3,5-6,9,12,14,17H,4,7-8,11H2,(H,20,21)/t14-,17-/m1/s1.
What are the key properties of 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile?
5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 129488556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).