N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide

C14H17N3O5 — CID 18588903

IUPACN'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC1CCCO1
InChIInChI=1S/C14H17N3O5/c1-9-4-5-10(17(20)21)7-12(9)16-14(19)13(18)15-8-11-3-2-6-22-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,18)(H,16,19)
InChIKeySLWCRQJTEBPMBS-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.14
Rot. Bonds4

About N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide

N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide (PubChem CID 18588903) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide
PubChem CID18588903
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC NameN'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC1CCCO1
InChIInChI=1S/C14H17N3O5/c1-9-4-5-10(17(20)21)7-12(9)16-14(19)13(18)15-8-11-3-2-6-22-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,18)(H,16,19)
InChIKeySLWCRQJTEBPMBS-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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Related Compounds

N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 551256
1-methyl-3-nitro-4-(((tetrahydrofuran-2-yl)methyl)amino)quinolin-2(1H)-one
CID 2879555
N'-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 2883455
N-(3,4-dimethylphenyl)-N'-(tetrahydrofuran-2-ylmethyl)ethanediamide
CID 3136544
(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5350457
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 2883500
N-(2-methyl-3-nitrophenyl)tetrahydro-2-furancarboxamide
CID 2947796
N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949107
N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(3-nitrophenyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949463
(E)-3-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5737754
2-(cyclohexylamino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 799278
1-ethyl-3-nitro-4-(((tetrahydrofuran-2-yl)methyl)amino)quinolin-2(1H)-one
CID 3823994

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide (CID 18588903) is N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC1CCCO1.
What is the InChIKey of N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
The InChIKey is SLWCRQJTEBPMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-9-4-5-10(17(20)21)7-12(9)16-14(19)13(18)15-8-11-3-2-6-22-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,18)(H,16,19).
What are the key properties of N'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide?
N'-(2-methyl-5-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'-(2-methyl-5-nitrophenyl)-N-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 18588903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).