4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane

C39H53ClN12O4Sn — CID 158811619

IUPAC4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(C)cn1.Cn1cnc(-c2ccncc2N)c1.Cn1cnc(-c2ccncc2[N+](=O)[O-])c1.O=[N+]([O-])c1cnccc1Cl
InChIInChI=1S/C9H8N4O2.C9H10N4.C5H3ClN2O2.C4H5N2.3C4H9.Sn/c1-12-5-8(11-6-12)7-2-3-10-4-9(7)13(14)15;1-13-5-9(12-6-13)7-2-3-11-4-8(7)10;6-4-1-2-7-3-5(4)8(9)10;1-6-3-2-5-4-6;3*1-3-4-2;/h2-6H,1H3;2-6H,10H2,1H3;1-3H;3-4H,1H3;3*1,3-4H2,2H3;
InChIKeyIUTLPFYTENXCRS-UHFFFAOYSA-N
MW908.10 g/mol
LogP8.57
Rot. Bonds14

About 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane

4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane (PubChem CID 158811619) has the molecular formula C39H53ClN12O4Sn and a molecular weight of 908.10 g/mol. Its IUPAC name is 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane.

Molecular Properties

Compound Name4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane
PubChem CID158811619
Molecular FormulaC39H53ClN12O4Sn
Molecular Weight908.10 g/mol
Exact Mass908.30
IUPAC Name4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cn(C)cn1.Cn1cnc(-c2ccncc2N)c1.Cn1cnc(-c2ccncc2[N+](=O)[O-])c1.O=[N+]([O-])c1cnccc1Cl
InChIInChI=1S/C9H8N4O2.C9H10N4.C5H3ClN2O2.C4H5N2.3C4H9.Sn/c1-12-5-8(11-6-12)7-2-3-10-4-9(7)13(14)15;1-13-5-9(12-6-13)7-2-3-11-4-8(7)10;6-4-1-2-7-3-5(4)8(9)10;1-6-3-2-5-4-6;3*1-3-4-2;/h2-6H,1H3;2-6H,10H2,1H3;1-3H;3-4H,1H3;3*1,3-4H2,2H3;
InChIKeyIUTLPFYTENXCRS-UHFFFAOYSA-N
XLogP8.57
TPSA204.43 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.10
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane?
The IUPAC name of 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane (CID 158811619) is 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane.
What is the SMILES notation for 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane?
The canonical SMILES for 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1cn(C)cn1.Cn1cnc(-c2ccncc2N)c1.Cn1cnc(-c2ccncc2[N+](=O)[O-])c1.O=[N+]([O-])c1cnccc1Cl.
What is the InChIKey of 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane?
The InChIKey is IUTLPFYTENXCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2.C9H10N4.C5H3ClN2O2.C4H5N2.3C4H9.Sn/c1-12-5-8(11-6-12)7-2-3-10-4-9(7)13(14)15;1-13-5-9(12-6-13)7-2-3-11-4-8(7)10;6-4-1-2-7-3-5(4)8(9)10;1-6-3-2-5-4-6;3*1-3-4-2;/h2-6H,1H3;2-6H,10H2,1H3;1-3H;3-4H,1H3;3*1,3-4H2,2H3;.
What are the key properties of 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane?
4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane has a molecular weight of 908.10 g/mol, XLogP of 8.57, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitropyridine;4-(1-methylimidazol-4-yl)-3-nitropyridine;4-(1-methylimidazol-4-yl)pyridin-3-amine;tributyl-(1-methylimidazol-4-yl)stannane is sourced from PubChem (CID 158811619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).