6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide

C12H4Cl3CuN6O4 — CID 160902342

IUPAC6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide
SMILESN#Cc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Cl)nc1Cl.[C-]#N.[Cu+]
InChIInChI=1S/C6H2ClN3O2.C5H2Cl2N2O2.CN.Cu/c7-6-2-1-5(10(11)12)4(3-8)9-6;6-4-2-1-3(9(10)11)5(7)8-4;1-2;/h1-2H;1-2H;;/q;;-1;+1
InChIKeyTWNJTFCDQCDNIV-UHFFFAOYSA-N
MW466.11 g/mol
LogP3.91
Rot. Bonds2

About 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide

6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide (PubChem CID 160902342) has the molecular formula C12H4Cl3CuN6O4 and a molecular weight of 466.11 g/mol. Its IUPAC name is 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide.

Molecular Properties

Compound Name6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide
PubChem CID160902342
Molecular FormulaC12H4Cl3CuN6O4
Molecular Weight466.11 g/mol
Exact Mass463.87
IUPAC Name6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide
SMILESN#Cc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Cl)nc1Cl.[C-]#N.[Cu+]
InChIInChI=1S/C6H2ClN3O2.C5H2Cl2N2O2.CN.Cu/c7-6-2-1-5(10(11)12)4(3-8)9-6;6-4-2-1-3(9(10)11)5(7)8-4;1-2;/h1-2H;1-2H;;/q;;-1;+1
InChIKeyTWNJTFCDQCDNIV-UHFFFAOYSA-N
XLogP3.91
TPSA159.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.11
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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CID 3069277
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2,3-dichloro-4-nitrobenzonitrile
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6-[1-(4-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471463
6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile
CID 103471208
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile
CID 82015863
6-chloro-5-nitropyridine-2-carboxylate
CID 6974574
N-(6-chloro-3-nitro-2-pyridinyl)methanimine
CID 20671936

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide?
The IUPAC name of 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide (CID 160902342) is 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide.
What is the SMILES notation for 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide?
The canonical SMILES for 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide is N#Cc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(Cl)nc1Cl.[C-]#N.[Cu+].
What is the InChIKey of 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide?
The InChIKey is TWNJTFCDQCDNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClN3O2.C5H2Cl2N2O2.CN.Cu/c7-6-2-1-5(10(11)12)4(3-8)9-6;6-4-2-1-3(9(10)11)5(7)8-4;1-2;/h1-2H;1-2H;;/q;;-1;+1.
What are the key properties of 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide?
6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide has a molecular weight of 466.11 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide is sourced from PubChem (CID 160902342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).