N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide

C17H18N2O6 — CID 94646470

IUPACN-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c(OC[C@H]2CCCO2)c1
InChIInChI=1S/C17H18N2O6/c1-11-4-5-13(15(9-11)24-10-12-3-2-8-23-12)18-17(20)14-6-7-16(25-14)19(21)22/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPIJJAYQNBPNPIR-GFCCVEGCSA-N
MW346.34 g/mol
LogP3.31
Rot. Bonds6

About N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide

N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 94646470) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide
PubChem CID94646470
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC NameN-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c(OC[C@H]2CCCO2)c1
InChIInChI=1S/C17H18N2O6/c1-11-4-5-13(15(9-11)24-10-12-3-2-8-23-12)18-17(20)14-6-7-16(25-14)19(21)22/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPIJJAYQNBPNPIR-GFCCVEGCSA-N
XLogP3.31
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.31
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

5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251
4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide
CID 60574876
2-ethyl-5-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]furan-3-carboxylic acid
CID 120821321
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-4-methylsulfonylbenzamide
CID 166192418
6-methyl-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 60574803
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182039
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
7-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]heptanamide
CID 119743232
4-methyl-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386200
4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
CID 119339674

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide (CID 94646470) is N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide is Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)c(OC[C@H]2CCCO2)c1.
What is the InChIKey of N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is PIJJAYQNBPNPIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-11-4-5-13(15(9-11)24-10-12-3-2-8-23-12)18-17(20)14-6-7-16(25-14)19(21)22/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide?
N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 346.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 94646470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).