2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile

C16H16N4O3 — CID 97226167

IUPAC2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile
SMILESCOc1cccc(C[C@@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3/c1-11(8-12-4-3-5-14(9-12)23-2)19-16-15(20(21)22)13(10-17)6-7-18-16/h3-7,9,11H,8H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyMBSWUHDGISLHAW-LLVKDONJSA-N
MW312.33 g/mol
LogP2.91
Rot. Bonds6

About 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile

2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile (PubChem CID 97226167) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile
PubChem CID97226167
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile
SMILESCOc1cccc(C[C@@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3/c1-11(8-12-4-3-5-14(9-12)23-2)19-16-15(20(21)22)13(10-17)6-7-18-16/h3-7,9,11H,8H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyMBSWUHDGISLHAW-LLVKDONJSA-N
XLogP2.91
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.91
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 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile (CID 97226167) is 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile is COc1cccc(C[C@@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is MBSWUHDGISLHAW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11(8-12-4-3-5-14(9-12)23-2)19-16-15(20(21)22)13(10-17)6-7-18-16/h3-7,9,11H,8H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile?
2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 97226167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).