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

C15H9F6N3O4 — CID 10669209

IUPACN-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide
SMILESN#CCCNC(=O)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H9F6N3O4/c16-14(17,18)13(15(19,20)21)7-10(12(25)23-5-1-4-22)9-6-8(24(26)27)2-3-11(9)28-13/h2-3,6-7H,1,5H2,(H,23,25)
InChIKeyOLSAXZAKGACYRU-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.26
Rot. Bonds4

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

N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide (PubChem CID 10669209) has the molecular formula C15H9F6N3O4 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide
PubChem CID10669209
Molecular FormulaC15H9F6N3O4
Molecular Weight409.24 g/mol
Exact Mass409.05
IUPAC NameN-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide
SMILESN#CCCNC(=O)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H9F6N3O4/c16-14(17,18)13(15(19,20)21)7-10(12(25)23-5-1-4-22)9-6-8(24(26)27)2-3-11(9)28-13/h2-3,6-7H,1,5H2,(H,23,25)
InChIKeyOLSAXZAKGACYRU-UHFFFAOYSA-N
XLogP3.26
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.26
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)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide (CID 10669209) is N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide is N#CCCNC(=O)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide?
The InChIKey is OLSAXZAKGACYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O4/c16-14(17,18)13(15(19,20)21)7-10(12(25)23-5-1-4-22)9-6-8(24(26)27)2-3-11(9)28-13/h2-3,6-7H,1,5H2,(H,23,25).
What are the key properties of N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide?
N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide has a molecular weight of 409.24 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carboxamide is sourced from PubChem (CID 10669209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).