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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82812615
2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 133464979
2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82814100
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108642
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711519
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82814093
6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80811228

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).