N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide

C14H17N3O5 — CID 18588824

IUPACN'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O5/c1-9-4-5-11(12(7-9)17(20)21)16-14(19)13(18)15-8-10-3-2-6-22-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)(H,16,19)
InChIKeyTUYUALGDRLCSAV-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.14
Rot. Bonds4

About N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide

N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide (PubChem CID 18588824) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide
PubChem CID18588824
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC NameN'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O5/c1-9-4-5-11(12(7-9)17(20)21)16-14(19)13(18)15-8-10-3-2-6-22-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)(H,16,19)
InChIKeyTUYUALGDRLCSAV-UHFFFAOYSA-N
XLogP1.14
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide (CID 18588824) is N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
The InChIKey is TUYUALGDRLCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-9-4-5-11(12(7-9)17(20)21)16-14(19)13(18)15-8-10-3-2-6-22-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide has a molecular weight of 307.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-2-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 18588824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).