6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid

C14H16F3N3O4 — CID 163377060

IUPAC6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESC=CCCN(c1nc(C(=O)O)c([N+](=O)[O-])cc1C(F)(F)F)C(C)C
InChIInChI=1S/C14H16F3N3O4/c1-4-5-6-19(8(2)3)12-9(14(15,16)17)7-10(20(23)24)11(18-12)13(21)22/h4,7-8H,1,5-6H2,2-3H3,(H,21,22)
InChIKeyCHNLQDBIBRLJER-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.50
Rot. Bonds7

About 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid

6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 163377060) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID163377060
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESC=CCCN(c1nc(C(=O)O)c([N+](=O)[O-])cc1C(F)(F)F)C(C)C
InChIInChI=1S/C14H16F3N3O4/c1-4-5-6-19(8(2)3)12-9(14(15,16)17)7-10(20(23)24)11(18-12)13(21)22/h4,7-8H,1,5-6H2,2-3H3,(H,21,22)
InChIKeyCHNLQDBIBRLJER-UHFFFAOYSA-N
XLogP3.50
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 163377060) is 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid is C=CCCN(c1nc(C(=O)O)c([N+](=O)[O-])cc1C(F)(F)F)C(C)C.
What is the InChIKey of 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is CHNLQDBIBRLJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-4-5-6-19(8(2)3)12-9(14(15,16)17)7-10(20(23)24)11(18-12)13(21)22/h4,7-8H,1,5-6H2,2-3H3,(H,21,22).
What are the key properties of 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid?
6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[but-3-enyl(propan-2-yl)amino]-3-nitro-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 163377060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).