3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile

C19H22ClN5O2 — CID 11222949

IUPAC3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCCCN(CCC)c1cc(C)nc(Nc2ccc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN5O2/c1-4-8-24(9-5-2)17-10-13(3)22-19(18(17)25(26)27)23-16-7-6-14(12-21)11-15(16)20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyRQMLBJSDPLYAAU-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.19
Rot. Bonds8

About 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile

3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile (PubChem CID 11222949) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile
PubChem CID11222949
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile
SMILESCCCN(CCC)c1cc(C)nc(Nc2ccc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H22ClN5O2/c1-4-8-24(9-5-2)17-10-13(3)22-19(18(17)25(26)27)23-16-7-6-14(12-21)11-15(16)20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyRQMLBJSDPLYAAU-UHFFFAOYSA-N
XLogP5.19
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile (CID 11222949) is 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile is CCCN(CCC)c1cc(C)nc(Nc2ccc(C#N)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile?
The InChIKey is RQMLBJSDPLYAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-4-8-24(9-5-2)17-10-13(3)22-19(18(17)25(26)27)23-16-7-6-14(12-21)11-15(16)20/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,23).
What are the key properties of 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile?
3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile has a molecular weight of 387.87 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(dipropylamino)-6-methyl-3-nitro-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 11222949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).