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

C15H12ClN5O2 — CID 87127490

IUPAC3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H12ClN5O2/c16-14-5-11(12(8-19-14)21(22)23)20-10-6-15(7-10,9-17)13-3-1-2-4-18-13/h1-5,8,10H,6-7H2,(H,19,20)
InChIKeyLPRWSWRVDNAROE-UHFFFAOYSA-N
MW329.75 g/mol
LogP3.07
Rot. Bonds4

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

3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile (PubChem CID 87127490) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile
PubChem CID87127490
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile
SMILESN#CC1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H12ClN5O2/c16-14-5-11(12(8-19-14)21(22)23)20-10-6-15(7-10,9-17)13-3-1-2-4-18-13/h1-5,8,10H,6-7H2,(H,19,20)
InChIKeyLPRWSWRVDNAROE-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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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Related Compounds

1-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
(2S)-2-(3-nitro-2-pyridinyl)-2-pyridin-2-ylacetonitrile
CID 5539264
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine
CID 141181732
2-chloro-4-nitro-N-pyridin-3-ylpyridin-3-amine
CID 166441182
N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
CID 3066636
6-Chloro-2-(5-fluoro-3-pyridinyl)-3-nitropyridine
CID 79073437
6 inverted exclamation mark-Chloro-4 inverted exclamation mark-fluoro-3-nitro-2,3 inverted exclamation mark-bipyridine
CID 168484789
6'-Chloro-4'-fluoro-6-methyl-3-nitro-2,3'-bipyridine
CID 168487647
2-(3-Nitro-2-pyridyl)-2-(2-pyridyl)acetonitrile
CID 393033
2-Chloro-3-nitro-6-pyridin-4-ylpyridine
CID 12940910
6-Chloro-3-nitro-2,4'-bipyridine
CID 13309017
3-Nitro-2-piperidin-4-ylpyridin-4-amine
CID 19034930

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile?
The IUPAC name of 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile (CID 87127490) is 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile?
The canonical SMILES for 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile is N#CC1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile?
The InChIKey is LPRWSWRVDNAROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c16-14-5-11(12(8-19-14)21(22)23)20-10-6-15(7-10,9-17)13-3-1-2-4-18-13/h1-5,8,10H,6-7H2,(H,19,20).
What are the key properties of 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile?
3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile has a molecular weight of 329.75 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile is sourced from PubChem (CID 87127490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).