[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid

C14H15N3O5 — CID 66892145

IUPAC[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cc([N+](=O)[O-])cc3ccoc23)CC1
InChIInChI=1S/C14H15N3O5/c18-14(19)15-10-1-4-16(5-2-10)12-8-11(17(20)21)7-9-3-6-22-13(9)12/h3,6-8,10,15H,1-2,4-5H2,(H,18,19)
InChIKeyFOPYPQMODAYOKI-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.58
Rot. Bonds3

About [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid

[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid (PubChem CID 66892145) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid
PubChem CID66892145
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2cc([N+](=O)[O-])cc3ccoc23)CC1
InChIInChI=1S/C14H15N3O5/c18-14(19)15-10-1-4-16(5-2-10)12-8-11(17(20)21)7-9-3-6-22-13(9)12/h3,6-8,10,15H,1-2,4-5H2,(H,18,19)
InChIKeyFOPYPQMODAYOKI-UHFFFAOYSA-N
XLogP2.58
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.58
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

(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid
CID 66893557
[1-(3-amino-5-methyl-4-nitrophenyl)piperidin-4-yl]carbamic acid
CID 22021192
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3,5-dinitrobenzamide
CID 134000280
7-bromo-5-nitro-1-benzofuran
CID 22144877
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
CID 60570399
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 49430969
2-methyl-N-[1-(8-nitroisoquinolin-5-yl)piperidin-4-yl]furan-3-carboxamide
CID 133287364
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161

Frequently Asked Questions

What is the IUPAC name of [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid?
The IUPAC name of [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid (CID 66892145) is [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(c2cc([N+](=O)[O-])cc3ccoc23)CC1.
What is the InChIKey of [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid?
The InChIKey is FOPYPQMODAYOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c18-14(19)15-10-1-4-16(5-2-10)12-8-11(17(20)21)7-9-3-6-22-13(9)12/h3,6-8,10,15H,1-2,4-5H2,(H,18,19).
What are the key properties of [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid?
[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid has a molecular weight of 305.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66892145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).