2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile

C16H14ClN3O — CID 129220477

IUPAC2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile
SMILESCc1cc(OC2CC2)ccc1Nc1ccnc(Cl)c1C#N
InChIInChI=1S/C16H14ClN3O/c1-10-8-12(21-11-2-3-11)4-5-14(10)20-15-6-7-19-16(17)13(15)9-18/h4-8,11H,2-3H2,1H3,(H,19,20)
InChIKeyBZHHUDGJRGUXQT-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.20
Rot. Bonds4

About 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile

2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile (PubChem CID 129220477) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile
PubChem CID129220477
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile
SMILESCc1cc(OC2CC2)ccc1Nc1ccnc(Cl)c1C#N
InChIInChI=1S/C16H14ClN3O/c1-10-8-12(21-11-2-3-11)4-5-14(10)20-15-6-7-19-16(17)13(15)9-18/h4-8,11H,2-3H2,1H3,(H,19,20)
InChIKeyBZHHUDGJRGUXQT-UHFFFAOYSA-N
XLogP4.20
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile (CID 129220477) is 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile is Cc1cc(OC2CC2)ccc1Nc1ccnc(Cl)c1C#N.
What is the InChIKey of 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile?
The InChIKey is BZHHUDGJRGUXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10-8-12(21-11-2-3-11)4-5-14(10)20-15-6-7-19-16(17)13(15)9-18/h4-8,11H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile?
2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile has a molecular weight of 299.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-cyclopropyloxy-2-methylanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 129220477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).