[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone

C16H18N4O4 — CID 110878686

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCCC(CO)C1
InChIInChI=1S/C16H18N4O4/c21-10-12-2-1-6-18(9-12)16(22)13-3-4-14(15(8-13)20(23)24)19-7-5-17-11-19/h3-5,7-8,11-12,21H,1-2,6,9-10H2
InChIKeyBNYUXFNRICZRJR-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.62
Rot. Bonds4

About [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone

[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone (PubChem CID 110878686) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
PubChem CID110878686
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCCC(CO)C1
InChIInChI=1S/C16H18N4O4/c21-10-12-2-1-6-18(9-12)16(22)13-3-4-14(15(8-13)20(23)24)19-7-5-17-11-19/h3-5,7-8,11-12,21H,1-2,6,9-10H2
InChIKeyBNYUXFNRICZRJR-UHFFFAOYSA-N
XLogP1.62
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62681422
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
(4-imidazol-1-yl-3-nitrophenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918386
(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950683
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone (CID 110878686) is [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone is O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The InChIKey is BNYUXFNRICZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-10-12-2-1-6-18(9-12)16(22)13-3-4-14(15(8-13)20(23)24)19-7-5-17-11-19/h3-5,7-8,11-12,21H,1-2,6,9-10H2.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone?
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone has a molecular weight of 330.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 110878686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).