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

C14H16N2O6 — CID 119214767

IUPAC2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cccc([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C14H16N2O6/c17-12(18)9-14(4-6-22-7-5-14)15-13(19)10-2-1-3-11(8-10)16(20)21/h1-3,8H,4-7,9H2,(H,15,19)(H,17,18)
InChIKeyQQIGTQGSYDKNCV-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.35
Rot. Bonds5

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

2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid (PubChem CID 119214767) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
PubChem CID119214767
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cccc([N+](=O)[O-])c2)CCOCC1
InChIInChI=1S/C14H16N2O6/c17-12(18)9-14(4-6-22-7-5-14)15-13(19)10-2-1-3-11(8-10)16(20)21/h1-3,8H,4-7,9H2,(H,15,19)(H,17,18)
InChIKeyQQIGTQGSYDKNCV-UHFFFAOYSA-N
XLogP1.35
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.35
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-methyl-5-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 120686766
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142
2-[4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214959
2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214844
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
CID 104630621
2-[4-[[3-(furan-2-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
CID 119214756
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[4-[[2-[(3-bromobenzoyl)amino]acetyl]amino]oxan-4-yl]acetic acid
CID 120521496
2-[4-[[3-(pyridine-3-carbonylamino)benzoyl]amino]oxan-4-yl]acetic acid
CID 120521473
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
2-[4-[(4-methylsulfonylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119214917

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid (CID 119214767) is 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2cccc([N+](=O)[O-])c2)CCOCC1.
What is the InChIKey of 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
The InChIKey is QQIGTQGSYDKNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-12(18)9-14(4-6-22-7-5-14)15-13(19)10-2-1-3-11(8-10)16(20)21/h1-3,8H,4-7,9H2,(H,15,19)(H,17,18).
What are the key properties of 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid?
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid has a molecular weight of 308.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).