N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide

C15H12F3N3O4 — CID 19037034

IUPACN-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
SMILESCC1(C(F)(F)F)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H12F3N3O4/c1-14(15(16,17)18)8-11(13(22)20-6-2-5-19)10-7-9(21(23)24)3-4-12(10)25-14/h3-4,7-8H,2,6H2,1H3,(H,20,22)
InChIKeyRZXASFQQAIJKSP-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.72
Rot. Bonds4

About N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide

N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide (PubChem CID 19037034) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
PubChem CID19037034
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC NameN-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
SMILESCC1(C(F)(F)F)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H12F3N3O4/c1-14(15(16,17)18)8-11(13(22)20-6-2-5-19)10-7-9(21(23)24)3-4-12(10)25-14/h3-4,7-8H,2,6H2,1H3,(H,20,22)
InChIKeyRZXASFQQAIJKSP-UHFFFAOYSA-N
XLogP2.72
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide (CID 19037034) is N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide is CC1(C(F)(F)F)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
The InChIKey is RZXASFQQAIJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-14(15(16,17)18)8-11(13(22)20-6-2-5-19)10-7-9(21(23)24)3-4-12(10)25-14/h3-4,7-8H,2,6H2,1H3,(H,20,22).
What are the key properties of N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide has a molecular weight of 355.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide is sourced from PubChem (CID 19037034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).