4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile

C17H16N4O2 — CID 133329095

IUPAC4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1cc(N(Cc2ccc(C#N)cc2)C2CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O2/c1-12-8-17(19-10-16(12)21(22)23)20(15-6-7-15)11-14-4-2-13(9-18)3-5-14/h2-5,8,10,15H,6-7,11H2,1H3
InChIKeyBFWYCHWYQYISFZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.34
Rot. Bonds5

About 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile

4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 133329095) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID133329095
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1cc(N(Cc2ccc(C#N)cc2)C2CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O2/c1-12-8-17(19-10-16(12)21(22)23)20(15-6-7-15)11-14-4-2-13(9-18)3-5-14/h2-5,8,10,15H,6-7,11H2,1H3
InChIKeyBFWYCHWYQYISFZ-UHFFFAOYSA-N
XLogP3.34
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclopropyl-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 106643758
4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylpyridin-2-amine
CID 79175870
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-4-methyl-5-nitropyridin-2-amine
CID 79176166
N-cyclopropyl-5-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106600034
N-(azetidin-3-yl)-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176539
4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
CID 133384023
2-N-benzyl-2-N-cyclopropyl-5-methylpyridine-2,4-diamine
CID 83266619
6-[(3,5-diethoxyphenyl)methyl-piperidin-4-ylamino]pyridine-3-carbonitrile
CID 68862540
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
5-[cyclopropyl-[(2-nitrophenyl)methyl]amino]pyridine-2-carbonitrile
CID 133397299
N,4-dimethyl-5-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106642055
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
CID 79172605

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile (CID 133329095) is 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile is Cc1cc(N(Cc2ccc(C#N)cc2)C2CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is BFWYCHWYQYISFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-8-17(19-10-16(12)21(22)23)20(15-6-7-15)11-14-4-2-13(9-18)3-5-14/h2-5,8,10,15H,6-7,11H2,1H3.
What are the key properties of 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 133329095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).