2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C12H17N3O4 — CID 81103306

IUPAC2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC1(O)CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C12H17N3O4/c1-12(17)2-4-14(5-3-12)8-11(16)10-6-9(7-13-10)15(18)19/h6-7,13,17H,2-5,8H2,1H3
InChIKeyJWEQPKWZMFEBOB-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.95
Rot. Bonds4

About 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 81103306) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID81103306
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC1(O)CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C12H17N3O4/c1-12(17)2-4-14(5-3-12)8-11(16)10-6-9(7-13-10)15(18)19/h6-7,13,17H,2-5,8H2,1H3
InChIKeyJWEQPKWZMFEBOB-UHFFFAOYSA-N
XLogP0.95
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
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

1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794312
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63611146
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 102960483
3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
CID 80719219
2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075644
2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 66383578
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 63133663
methyl 2-[1-[[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777647
2-(2-methyl-2,3-dihydroindol-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794136
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
CID 114234114

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 81103306) is 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CC1(O)CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is JWEQPKWZMFEBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(17)2-4-14(5-3-12)8-11(16)10-6-9(7-13-10)15(18)19/h6-7,13,17H,2-5,8H2,1H3.
What are the key properties of 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 267.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 81103306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).