4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H16N2O6 — CID 79525902

IUPAC4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H16N2O6/c16-12(10-5-6-11(21-10)15(19)20)14-7-8-1-3-9(4-2-8)13(17)18/h5-6,8-9H,1-4,7H2,(H,14,16)(H,17,18)
InChIKeyZDPMAIRMYWVVEJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.81
Rot. Bonds5

About 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525902) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79525902
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H16N2O6/c16-12(10-5-6-11(21-10)15(19)20)14-7-8-1-3-9(4-2-8)13(17)18/h5-6,8-9H,1-4,7H2,(H,14,16)(H,17,18)
InChIKeyZDPMAIRMYWVVEJ-UHFFFAOYSA-N
XLogP1.81
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.81
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

N-[3-(cyclopropylmethoxy)propyl]-5-nitrofuran-2-carboxamide
CID 47117300
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-nitrofuran-2-carboxamide
CID 120943472
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
5-nitro-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]furan-2-carboxamide
CID 94797186
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
N-(1-adamantylmethyl)-5-nitrofuran-2-carboxamide
CID 17145977
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 114006197
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide
CID 94121756

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79525902) is 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZDPMAIRMYWVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-12(10-5-6-11(21-10)15(19)20)14-7-8-1-3-9(4-2-8)13(17)18/h5-6,8-9H,1-4,7H2,(H,14,16)(H,17,18).
What are the key properties of 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-nitrofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).