N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide

C11H14N2O5S — CID 79040020

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H14N2O5S/c14-10(8-1-2-9(19-8)13(16)17)12-7-11(15)3-5-18-6-4-11/h1-2,15H,3-7H2,(H,12,14)
InChIKeyLBIYEWATPSXIKV-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.93
Rot. Bonds4

About N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide

N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 79040020) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide
PubChem CID79040020
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H14N2O5S/c14-10(8-1-2-9(19-8)13(16)17)12-7-11(15)3-5-18-6-4-11/h1-2,15H,3-7H2,(H,12,14)
InChIKeyLBIYEWATPSXIKV-UHFFFAOYSA-N
XLogP0.93
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
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

N-[(3-morpholin-4-ylthiolan-3-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 55658583
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-[(4-hydroxyoxan-4-yl)methyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103712065
N-[1-(hydroxymethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
CID 55082053
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]thiophene-3-carboxamide
CID 103712060
N-[(4-cyanophenyl)methyl]-5-nitrothiophene-2-carboxamide
CID 103612213
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
N-[(4-hydroxyoxan-4-yl)methyl]-4-methoxythiophene-2-carboxamide
CID 79465870

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide (CID 79040020) is N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide is O=C(NCC1(O)CCOCC1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is LBIYEWATPSXIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c14-10(8-1-2-9(19-8)13(16)17)12-7-11(15)3-5-18-6-4-11/h1-2,15H,3-7H2,(H,12,14).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide?
N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 286.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 79040020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).