2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine

C15H12ClN5O2 — CID 123197620

IUPAC2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
SMILES[C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H12ClN5O2/c1-17-15(13-4-2-3-5-18-13)7-10(8-15)20-11-6-14(16)19-9-12(11)21(22)23/h2-6,9-10H,7-8H2,(H,19,20)
InChIKeyIRCFEDDIUZOUSA-UHFFFAOYSA-N
MW329.75 g/mol
LogP3.43
Rot. Bonds4

About 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine

2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine (PubChem CID 123197620) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
PubChem CID123197620
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
SMILES[C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C15H12ClN5O2/c1-17-15(13-4-2-3-5-18-13)7-10(8-15)20-11-6-14(16)19-9-12(11)21(22)23/h2-6,9-10H,7-8H2,(H,19,20)
InChIKeyIRCFEDDIUZOUSA-UHFFFAOYSA-N
XLogP3.43
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

N-(4-chlorophenyl)-3-nitropyridin-4-amine
CID 4359773
1-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
2-(4-Chlorophenyl)-3-nitropyridine
CID 2763866
6'-Chloro-5'-nitro-3-trifluoromethyl[2,3']bipyridinyl
CID 22030137
2-chloro-N-[1-(4-fluorophenyl)ethyl]-5-nitropyridin-3-amine
CID 87407590
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-3-nitro-6-(trifluoromethyl)pyridin-4-amine
CID 141181732
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitropyridin-4-amine
CID 150120139
2-Chloro-3-nitro-6-pyridin-3-yl-5-(trifluoromethyl)pyridine
CID 174480206
4-(2'-Pyridylmethylamino)-3-nitropyridine
CID 28889866
5-Nitro-2-phenylpyridin-4-amine
CID 131358645
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine (CID 123197620) is 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine is [C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
The InChIKey is IRCFEDDIUZOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c1-17-15(13-4-2-3-5-18-13)7-10(8-15)20-11-6-14(16)19-9-12(11)21(22)23/h2-6,9-10H,7-8H2,(H,19,20).
What are the key properties of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine has a molecular weight of 329.75 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 123197620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).