(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone

C12H17N3O4 — CID 114680315

IUPAC(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cn2C)CCC1O
InChIInChI=1S/C12H17N3O4/c1-8-6-14(4-3-11(8)16)12(17)10-5-9(15(18)19)7-13(10)2/h5,7-8,11,16H,3-4,6H2,1-2H3
InChIKeyRHPJUFLZBVQWDP-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.78
Rot. Bonds2

About (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone

(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone (PubChem CID 114680315) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
PubChem CID114680315
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cn2C)CCC1O
InChIInChI=1S/C12H17N3O4/c1-8-6-14(4-3-11(8)16)12(17)10-5-9(15(18)19)7-13(10)2/h5,7-8,11,16H,3-4,6H2,1-2H3
InChIKeyRHPJUFLZBVQWDP-UHFFFAOYSA-N
XLogP0.78
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.78
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

(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
(1-methyl-4-nitropyrrol-2-yl)-piperazin-4-ium-1-ylmethanone
CID 9317115
(3-hydroxy-4-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 102958849
(3-fluoro-5-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679873
methyl 4-(1-methyl-4-nitropyrrole-2-carbonyl)morpholine-2-carboxylate
CID 78926914
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 114680210
(4-amino-3-methylpiperidin-1-yl)-(4-nitro-1-propan-2-ylpyrrol-2-yl)methanone
CID 79873694
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 102680033
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80504927
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(1-methyl-4-nitropyrrol-2-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705263
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
The IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone (CID 114680315) is (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone.
What is the SMILES notation for (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
The canonical SMILES for (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])cn2C)CCC1O.
What is the InChIKey of (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
The InChIKey is RHPJUFLZBVQWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-6-14(4-3-11(8)16)12(17)10-5-9(15(18)19)7-13(10)2/h5,7-8,11,16H,3-4,6H2,1-2H3.
What are the key properties of (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone?
(4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone has a molecular weight of 267.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylpiperidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 114680315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).