2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile

C19H11ClF3N5O2 — CID 143309570

About 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile

2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile (PubChem CID 143309570) has the molecular formula C19H11ClF3N5O2 and a molecular weight of 433.78 g/mol. Its IUPAC name is 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
• PubChem CID: 143309570
• Molecular Formula: C19H11ClF3N5O2
• Molecular Weight: 433.78 g/mol
• Exact Mass: 433.06
• IUPAC Name: 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
• SMILES: Cc1cc(C#N)cc2c(=O)oc(C(C=C(N)C(F)(F)F)=Nc3ncccc3Cl)nc12
• InChI: InChI=1S/C19H11ClF3N5O2/c1-9-5-10(8-24)6-11-15(9)28-17(30-18(11)29)13(7-14(25)19(21,22)23)27-16-12(20)3-2-4-26-16/h2-7H,25H2,1H3
• InChIKey: GHBPJINQRVSLDE-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 118.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.78
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?

The IUPAC name of 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile (CID 143309570) is 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile.

What is the SMILES notation for 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?

The canonical SMILES for 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile is Cc1cc(C#N)cc2c(=O)oc(C(C=C(N)C(F)(F)F)=Nc3ncccc3Cl)nc12.

What is the InChIKey of 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?

The InChIKey is GHBPJINQRVSLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O2/c1-9-5-10(8-24)6-11-15(9)28-17(30-18(11)29)13(7-14(25)19(21,22)23)27-16-12(20)3-2-4-26-16/h2-7H,25H2,1H3.

What are the key properties of 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile?

2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile has a molecular weight of 433.78 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(3-chloro-2-pyridinyl)carbonimidoyl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile is sourced from PubChem (CID 143309570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).