2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid

C12H13N3O6 — CID 11808555

IUPAC2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)CC1OCCN(Nc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H13N3O6/c16-11(17)7-10-12(18)14(4-5-21-10)13-8-2-1-3-9(6-8)15(19)20/h1-3,6,10,13H,4-5,7H2,(H,16,17)
InChIKeyTXDDZDGHJJETHD-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.62
Rot. Bonds5

About 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid

2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 11808555) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid
PubChem CID11808555
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid
SMILESO=C(O)CC1OCCN(Nc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H13N3O6/c16-11(17)7-10-12(18)14(4-5-21-10)13-8-2-1-3-9(6-8)15(19)20/h1-3,6,10,13H,4-5,7H2,(H,16,17)
InChIKeyTXDDZDGHJJETHD-UHFFFAOYSA-N
XLogP0.62
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
CID 11134672
2-[(2R)-4-benzamido-3-oxomorpholin-2-yl]acetic acid
CID 11097854
2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809
(2S)-N-(3-nitrophenyl)-2-phenylmorpholine-4-carboxamide
CID 32840083
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 78946196
4-fluoro-N-(3-nitrophenyl)morpholin-2-amine
CID 174677143
3-(3-nitroanilino)propanoic acid
CID 3428930
3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
CID 97213879
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid (CID 11808555) is 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid is O=C(O)CC1OCCN(Nc2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is TXDDZDGHJJETHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-11(17)7-10-12(18)14(4-5-21-10)13-8-2-1-3-9(6-8)15(19)20/h1-3,6,10,13H,4-5,7H2,(H,16,17).
What are the key properties of 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid?
2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 295.25 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 11808555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).