N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide

C14H20N2O5 — CID 94121756

IUPACN-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H20N2O5/c1-10-4-2-3-5-11(10)20-9-8-15-14(17)12-6-7-13(21-12)16(18)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyIQYYRUKTGCPGSW-MNOVXSKESA-N
MW296.32 g/mol
LogP2.51
Rot. Bonds6

About N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide

N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide (PubChem CID 94121756) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide
PubChem CID94121756
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1OCCNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H20N2O5/c1-10-4-2-3-5-11(10)20-9-8-15-14(17)12-6-7-13(21-12)16(18)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,15,17)/t10-,11+/m1/s1
InChIKeyIQYYRUKTGCPGSW-MNOVXSKESA-N
XLogP2.51
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide (CID 94121756) is N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide is C[C@@H]1CCCC[C@@H]1OCCNC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is IQYYRUKTGCPGSW-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10-4-2-3-5-11(10)20-9-8-15-14(17)12-6-7-13(21-12)16(18)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,15,17)/t10-,11+/m1/s1.
What are the key properties of N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide?
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 296.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 94121756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).