2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid

C15H18N2O6 — CID 120686766

IUPAC2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
SMILESCc1cc(C(=O)NC2(CC(=O)O)CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O6/c1-10-6-11(8-12(7-10)17(21)22)14(20)16-15(9-13(18)19)2-4-23-5-3-15/h6-8H,2-5,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyYQQORUBSRIBYPA-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.66
Rot. Bonds5

About 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid

2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid (PubChem CID 120686766) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
PubChem CID120686766
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
SMILESCc1cc(C(=O)NC2(CC(=O)O)CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O6/c1-10-6-11(8-12(7-10)17(21)22)14(20)16-15(9-13(18)19)2-4-23-5-3-15/h6-8H,2-5,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyYQQORUBSRIBYPA-UHFFFAOYSA-N
XLogP1.66
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.66
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'}

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Related Compounds

2-[4-[(3-fluoro-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215386
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
CID 104630621
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917
2-[4-[(2-hydroxy-3-methoxy-5-methylbenzoyl)amino]oxan-4-yl]acetic acid
CID 136552793
2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215107
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
1-[[(3-methyl-5-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120690136
2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214959
2-[4-[(5-bromo-3-methylfuran-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214818
2-[4-[(4-bromo-2,5-dimethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 120521397

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid (CID 120686766) is 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid is Cc1cc(C(=O)NC2(CC(=O)O)CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
The InChIKey is YQQORUBSRIBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-10-6-11(8-12(7-10)17(21)22)14(20)16-15(9-13(18)19)2-4-23-5-3-15/h6-8H,2-5,9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 120686766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).