N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide

C17H16N4O7 — CID 134000280

IUPACN-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
SMILESO=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O7/c22-16(11-8-13(20(24)25)10-14(9-11)21(26)27)18-12-3-5-19(6-4-12)17(23)15-2-1-7-28-15/h1-2,7-10,12H,3-6H2,(H,18,22)
InChIKeyPWFPQQWRJUOKAL-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.13
Rot. Bonds5

About N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide

N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide (PubChem CID 134000280) has the molecular formula C17H16N4O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
PubChem CID134000280
Molecular FormulaC17H16N4O7
Molecular Weight388.34 g/mol
Exact Mass388.10
IUPAC NameN-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
SMILESO=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O7/c22-16(11-8-13(20(24)25)10-14(9-11)21(26)27)18-12-3-5-19(6-4-12)17(23)15-2-1-7-28-15/h1-2,7-10,12H,3-6H2,(H,18,22)
InChIKeyPWFPQQWRJUOKAL-UHFFFAOYSA-N
XLogP2.13
TPSA148.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 3-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]-5-nitrobenzoate
CID 16962526
N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-nitrothiophene-2-carboxamide
CID 16613614
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 16613592
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(2-nitrophenyl)acetamide
CID 16606697
5-fluoro-N-[1-(furan-2-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 136514589
furan-2-yl-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 18144589
2-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 113083174
2-chloro-N-[1-(furan-2-carbonyl)piperidin-4-yl]benzamide
CID 46420508
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-phenylmethoxybenzamide
CID 16606665
3-benzamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 55634715
4,5-dichloro-N-[1-(furan-2-carbonyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 78836748
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-hydroxy-5-methylbenzamide
CID 134000252

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide (CID 134000280) is N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide is O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide?
The InChIKey is PWFPQQWRJUOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O7/c22-16(11-8-13(20(24)25)10-14(9-11)21(26)27)18-12-3-5-19(6-4-12)17(23)15-2-1-7-28-15/h1-2,7-10,12H,3-6H2,(H,18,22).
What are the key properties of N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide?
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide has a molecular weight of 388.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 134000280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).