1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile

C13H15N3O2 — CID 103184788

IUPAC1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
SMILESCc1cnc(CC2(C#N)CCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2/c1-9-7-15-11(10(2)12(9)16(17)18)6-13(8-14)4-3-5-13/h7H,3-6H2,1-2H3
InChIKeySBKGVPVDLIDPIF-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.84
Rot. Bonds3

About 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile

1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 103184788) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
PubChem CID103184788
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
SMILESCc1cnc(CC2(C#N)CCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2/c1-9-7-15-11(10(2)12(9)16(17)18)6-13(8-14)4-3-5-13/h7H,3-6H2,1-2H3
InChIKeySBKGVPVDLIDPIF-UHFFFAOYSA-N
XLogP2.84
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile (CID 103184788) is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile is Cc1cnc(CC2(C#N)CCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is SBKGVPVDLIDPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-7-15-11(10(2)12(9)16(17)18)6-13(8-14)4-3-5-13/h7H,3-6H2,1-2H3.
What are the key properties of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile?
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 103184788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).