N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide

C15H14FN3O4 — CID 19037052

IUPACN-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide
SMILESCC1(CF)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H14FN3O4/c1-15(9-16)8-12(14(20)18-6-2-5-17)11-7-10(19(21)22)3-4-13(11)23-15/h3-4,7-8H,2,6,9H2,1H3,(H,18,20)
InChIKeyBQDKJLPXNCMOPC-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.13
Rot. Bonds5

About N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide

N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide (PubChem CID 19037052) has the molecular formula C15H14FN3O4 and a molecular weight of 319.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide
PubChem CID19037052
Molecular FormulaC15H14FN3O4
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC NameN-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide
SMILESCC1(CF)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C15H14FN3O4/c1-15(9-16)8-12(14(20)18-6-2-5-17)11-7-10(19(21)22)3-4-13(11)23-15/h3-4,7-8H,2,6,9H2,1H3,(H,18,20)
InChIKeyBQDKJLPXNCMOPC-UHFFFAOYSA-N
XLogP2.13
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.13
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'}

Analyze N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide
CID 10669209
N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
CID 19037034
N-(2-cyanoethyl)-2,2-dimethyl-6-nitrochromene-4-carboxamide
CID 9861171
N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitro-2H-1-benzopyran-4-carboxamide
CID 10735656
N-methyl-6-nitro-2,2-dimethyl-2H-1-benzopyran-4-carboxamide
CID 15234733
2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide
CID 19037013
2,2-bis(fluoromethyl)-N-methyl-6-nitro-2H-1-benzopyran-4-carboxamide
CID 19037041
N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
CID 19037061
N-methyl-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide
CID 44315133
2,2-Dimethyl-6-nitrochromene-4-carboxamide
CID 19939964
2,2-dimethyl-6-nitro-N-propan-2-ylchromene-4-carboxamide
CID 44268789
N-(2-hydroxyethyl)-2,2-dimethyl-6-nitrochromene-4-carboxamide
CID 44268797

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide (CID 19037052) is N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide is CC1(CF)C=C(C(=O)NCCC#N)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide?
The InChIKey is BQDKJLPXNCMOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4/c1-15(9-16)8-12(14(20)18-6-2-5-17)11-7-10(19(21)22)3-4-13(11)23-15/h3-4,7-8H,2,6,9H2,1H3,(H,18,20).
What are the key properties of N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide?
N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide has a molecular weight of 319.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(fluoromethyl)-2-methyl-6-nitrochromene-4-carboxamide is sourced from PubChem (CID 19037052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).