1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile

C15H12ClN5O2 — CID 87127491

IUPAC1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ncccc2Nc2cc(Cl)ncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C15H12ClN5O2/c16-13-7-11(12(8-19-13)21(22)23)20-10-3-1-6-18-14(10)15(9-17)4-2-5-15/h1,3,6-8H,2,4-5H2,(H,19,20)
InChIKeyCAYUKWZZETYHGL-UHFFFAOYSA-N
MW329.75 g/mol
LogP3.73
Rot. Bonds4

About 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile

1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 87127491) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile
PubChem CID87127491
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2ncccc2Nc2cc(Cl)ncc2[N+](=O)[O-])CCC1
InChIInChI=1S/C15H12ClN5O2/c16-13-7-11(12(8-19-13)21(22)23)20-10-3-1-6-18-14(10)15(9-17)4-2-5-15/h1,3,6-8H,2,4-5H2,(H,19,20)
InChIKeyCAYUKWZZETYHGL-UHFFFAOYSA-N
XLogP3.73
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 87127491) is 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile is N#CC1(c2ncccc2Nc2cc(Cl)ncc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile?
The InChIKey is CAYUKWZZETYHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c16-13-7-11(12(8-19-13)21(22)23)20-10-3-1-6-18-14(10)15(9-17)4-2-5-15/h1,3,6-8H,2,4-5H2,(H,19,20).
What are the key properties of 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile?
1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 329.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 87127491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).