N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide

C17H18N2O5 — CID 86227233

IUPACN-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide
SMILESO=C(NCC1CCCCC1)c1cc(=O)c2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C17H18N2O5/c20-14-9-15(17(21)18-10-11-5-2-1-3-6-11)24-16-12(14)7-4-8-13(16)19(22)23/h4,7-9,11H,1-3,5-6,10H2,(H,18,21)
InChIKeyAAIQTMFISHFPSV-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.01
Rot. Bonds4

About N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide

N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide (PubChem CID 86227233) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide
PubChem CID86227233
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide
SMILESO=C(NCC1CCCCC1)c1cc(=O)c2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C17H18N2O5/c20-14-9-15(17(21)18-10-11-5-2-1-3-6-11)24-16-12(14)7-4-8-13(16)19(22)23/h4,7-9,11H,1-3,5-6,10H2,(H,18,21)
InChIKeyAAIQTMFISHFPSV-UHFFFAOYSA-N
XLogP3.01
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide (CID 86227233) is N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide is O=C(NCC1CCCCC1)c1cc(=O)c2cccc([N+](=O)[O-])c2o1.
What is the InChIKey of N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide?
The InChIKey is AAIQTMFISHFPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-14-9-15(17(21)18-10-11-5-2-1-3-6-11)24-16-12(14)7-4-8-13(16)19(22)23/h4,7-9,11H,1-3,5-6,10H2,(H,18,21).
What are the key properties of N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide?
N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 86227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).