6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile

C8H7ClN4O2 — CID 86613869

IUPAC6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile
SMILESCCNc1cc(Cl)nc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN4O2/c1-2-11-5-3-7(9)12-6(4-10)8(5)13(14)15/h3H,2H2,1H3,(H,11,12)
InChIKeyWHRRVJVNVKRVES-UHFFFAOYSA-N
MW226.62 g/mol
LogP1.95
Rot. Bonds3

About 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile

6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile (PubChem CID 86613869) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile
PubChem CID86613869
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Name6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile
SMILESCCNc1cc(Cl)nc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN4O2/c1-2-11-5-3-7(9)12-6(4-10)8(5)13(14)15/h3H,2H2,1H3,(H,11,12)
InChIKeyWHRRVJVNVKRVES-UHFFFAOYSA-N
XLogP1.95
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-chloro-4-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130071072
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
4-(chloromethyl)-6-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130078657
2-[(2-chloro-5-nitro-4-pyridinyl)amino]acetonitrile
CID 170737437
3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80773568
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine
CID 72697560
2,4-dichloro-N-ethyl-6-nitroquinazolin-7-amine
CID 15516080
6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
6-chloro-3-nitropyridine-2-carbonitrile;copper(1+);2,6-dichloro-3-nitropyridine;cyanide
CID 160902342

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile (CID 86613869) is 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile is CCNc1cc(Cl)nc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile?
The InChIKey is WHRRVJVNVKRVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-2-11-5-3-7(9)12-6(4-10)8(5)13(14)15/h3H,2H2,1H3,(H,11,12).
What are the key properties of 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile?
6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile has a molecular weight of 226.62 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(ethylamino)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 86613869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).