N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide

C15H13F2N3O4 — CID 10735656

IUPACN-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide
SMILESN#CCCNC(=O)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H13F2N3O4/c16-8-15(9-17)7-12(14(21)19-5-1-4-18)11-6-10(20(22)23)2-3-13(11)24-15/h2-3,6-7H,1,5,8-9H2,(H,19,21)
InChIKeyWMVNZVFRFPHGMS-UHFFFAOYSA-N
MW337.28 g/mol
LogP2.08
Rot. Bonds6

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

N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide (PubChem CID 10735656) has the molecular formula C15H13F2N3O4 and a molecular weight of 337.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide
PubChem CID10735656
Molecular FormulaC15H13F2N3O4
Molecular Weight337.28 g/mol
Exact Mass337.09
IUPAC NameN-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide
SMILESN#CCCNC(=O)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H13F2N3O4/c16-8-15(9-17)7-12(14(21)19-5-1-4-18)11-6-10(20(22)23)2-3-13(11)24-15/h2-3,6-7H,1,5,8-9H2,(H,19,21)
InChIKeyWMVNZVFRFPHGMS-UHFFFAOYSA-N
XLogP2.08
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 52.08
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)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide (CID 10735656) is N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide is N#CCCNC(=O)C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide?
The InChIKey is WMVNZVFRFPHGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O4/c16-8-15(9-17)7-12(14(21)19-5-1-4-18)11-6-10(20(22)23)2-3-13(11)24-15/h2-3,6-7H,1,5,8-9H2,(H,19,21).
What are the key properties of N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide?
N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide has a molecular weight of 337.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitrochromene-4-carboxamide is sourced from PubChem (CID 10735656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).