N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide

C16H18N2O5 — CID 121133067

IUPACN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
SMILESCc1cc(C(O)CCNC(=O)c2ccccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C16H18N2O5/c1-10-9-13(11(2)23-10)15(19)7-8-17-16(20)12-5-3-4-6-14(12)18(21)22/h3-6,9,15,19H,7-8H2,1-2H3,(H,17,20)
InChIKeyGXGYESIUQUNVRB-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.66
Rot. Bonds6

About N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide (PubChem CID 121133067) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
PubChem CID121133067
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC NameN-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
SMILESCc1cc(C(O)CCNC(=O)c2ccccc2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C16H18N2O5/c1-10-9-13(11(2)23-10)15(19)7-8-17-16(20)12-5-3-4-6-14(12)18(21)22/h3-6,9,15,19H,7-8H2,1-2H3,(H,17,20)
InChIKeyGXGYESIUQUNVRB-UHFFFAOYSA-N
XLogP2.66
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.66
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'}

Analyze N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide
CID 121133079
N-[(3R)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-fluorobenzamide
CID 97042845
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 121133081
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethylbenzamide
CID 121133041
N-(3-hydroxy-4,4-dimethylpentyl)-2-nitrobenzamide
CID 90523368
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-nitrobenzamide
CID 90524043
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4,6-trimethylbenzamide
CID 121133057
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethoxybenzamide
CID 121133086
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylbutanamide
CID 121133019
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methylpropanamide
CID 121133010
N-[3-hydroxy-3-(5-methoxy-2-nitrophenyl)propyl]-2-methoxybenzamide
CID 138563912
N-[(3R)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97042843

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide?
The IUPAC name of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide (CID 121133067) is N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide is Cc1cc(C(O)CCNC(=O)c2ccccc2[N+](=O)[O-])c(C)o1.
What is the InChIKey of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide?
The InChIKey is GXGYESIUQUNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10-9-13(11(2)23-10)15(19)7-8-17-16(20)12-5-3-4-6-14(12)18(21)22/h3-6,9,15,19H,7-8H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide?
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide has a molecular weight of 318.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide is sourced from PubChem (CID 121133067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).