(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone

C11H16N4O3 — CID 82705263

IUPAC(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CNCCN1C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H16N4O3/c1-8-6-12-3-4-14(8)11(16)10-5-9(15(17)18)7-13(10)2/h5,7-8,12H,3-4,6H2,1-2H3/t8-/m1/s1
InChIKeySTICXSNKTOJXHS-MRVPVSSYSA-N
MW252.27 g/mol
LogP0.37
Rot. Bonds2

About (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone

(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone (PubChem CID 82705263) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
PubChem CID82705263
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CNCCN1C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H16N4O3/c1-8-6-12-3-4-14(8)11(16)10-5-9(15(17)18)7-13(10)2/h5,7-8,12H,3-4,6H2,1-2H3/t8-/m1/s1
InChIKeySTICXSNKTOJXHS-MRVPVSSYSA-N
XLogP0.37
TPSA80.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.37
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

[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone
CID 82756049
(4-chloro-1-methylpyrrol-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705569
(4-chloro-1-methylpyrrol-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119473354
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
(2-methylpiperazin-1-yl)-(3-methylsulfonyl-5-nitrophenyl)methanone;hydrochloride
CID 119473578
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 114680315
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078
(4,5-dichloro-1-methylpyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 124571060
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 81212391
(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
CID 9317115
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone (CID 82705263) is (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone is C[C@@H]1CNCCN1C(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone?
The InChIKey is STICXSNKTOJXHS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8-6-12-3-4-14(8)11(16)10-5-9(15(17)18)7-13(10)2/h5,7-8,12H,3-4,6H2,1-2H3/t8-/m1/s1.
What are the key properties of (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone?
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone has a molecular weight of 252.27 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82705263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).