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

C13H14N4O3 — CID 62052394

IUPAC2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccccn1
InChIInChI=1S/C13H14N4O3/c1-16(8-10-4-2-3-5-14-10)9-13(18)12-6-11(7-15-12)17(19)20/h2-7,15H,8-9H2,1H3
InChIKeyQYHBNQZCALOMEW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.63
Rot. Bonds6

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

2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 62052394) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID62052394
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccccn1
InChIInChI=1S/C13H14N4O3/c1-16(8-10-4-2-3-5-14-10)9-13(18)12-6-11(7-15-12)17(19)20/h2-7,15H,8-9H2,1H3
InChIKeyQYHBNQZCALOMEW-UHFFFAOYSA-N
XLogP1.63
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.63
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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Related Compounds

2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62037696
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62050506
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 136730929
1-(2,6-difluorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 62051422
1-(3-chlorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 62052783
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
CID 62036470
1-[methyl(pyridin-2-ylmethyl)amino]pentan-2-one
CID 62043779
3-methyl-1-[methyl(pyridin-2-ylmethyl)amino]butan-2-one
CID 79396474
2-[methyl(pyridin-2-ylmethyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 62052007

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 62052394) is 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CN(CC(=O)c1cc([N+](=O)[O-])c[nH]1)Cc1ccccn1.
What is the InChIKey of 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is QYHBNQZCALOMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-16(8-10-4-2-3-5-14-10)9-13(18)12-6-11(7-15-12)17(19)20/h2-7,15H,8-9H2,1H3.
What are the key properties of 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 274.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 62052394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).