N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H23N3O5 — CID 108742981

IUPACN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)ccc2O1
InChIInChI=1S/C22H23N3O5/c1-22(2)13-19(26)16-12-15(6-8-20(16)30-22)23-21(27)14-5-7-17(18(11-14)25(28)29)24-9-3-4-10-24/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,27)
InChIKeyKRNHPFBEBYCIFJ-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.19
Rot. Bonds4

About N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 108742981) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID108742981
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)ccc2O1
InChIInChI=1S/C22H23N3O5/c1-22(2)13-19(26)16-12-15(6-8-20(16)30-22)23-21(27)14-5-7-17(18(11-14)25(28)29)24-9-3-4-10-24/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,27)
InChIKeyKRNHPFBEBYCIFJ-UHFFFAOYSA-N
XLogP4.19
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 7406902
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N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
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S-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
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3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
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3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
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2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
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3-nitro-N-(2-oxochromen-6-yl)-4-piperidin-1-ylbenzamide
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N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
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CID 39862343

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 108742981) is N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CC1(C)CC(=O)c2cc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)ccc2O1.
What is the InChIKey of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KRNHPFBEBYCIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-22(2)13-19(26)16-12-15(6-8-20(16)30-22)23-21(27)14-5-7-17(18(11-14)25(28)29)24-9-3-4-10-24/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,27).
What are the key properties of N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 409.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 108742981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).