2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C13H19N3O3 — CID 63632659

IUPAC2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC1CCCC1
InChIInChI=1S/C13H19N3O3/c1-15(8-10-4-2-3-5-10)9-13(17)12-6-11(7-14-12)16(18)19/h6-7,10,14H,2-5,8-9H2,1H3
InChIKeyWVFOSNWZZMZCOR-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.23
Rot. Bonds6

About 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 63632659) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID63632659
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC1CCCC1
InChIInChI=1S/C13H19N3O3/c1-15(8-10-4-2-3-5-10)9-13(17)12-6-11(7-14-12)16(18)19/h6-7,10,14H,2-5,8-9H2,1H3
InChIKeyWVFOSNWZZMZCOR-UHFFFAOYSA-N
XLogP2.23
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796303
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79716251
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61452096
2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62037696
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62050506
2-[(3-chlorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62053234
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
CID 62036470
2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794170
4-nitro-N-(piperidin-4-ylmethyl)-N-propyl-1H-pyrrole-2-carboxamide
CID 79702373
N-cyclopropyl-4-nitro-N-(piperidin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 106628723

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 63632659) is 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)CC1CCCC1.
What is the InChIKey of 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is WVFOSNWZZMZCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-15(8-10-4-2-3-5-10)9-13(17)12-6-11(7-14-12)16(18)19/h6-7,10,14H,2-5,8-9H2,1H3.
What are the key properties of 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 265.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 63632659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).