(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid

C14H16N2O7 — CID 19418728

IUPAC(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid
SMILESCC(C)(C)OC(=O)CO/N=C(\C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O7/c1-14(2,3)23-11(17)8-22-15-12(13(18)19)9-5-4-6-10(7-9)16(20)21/h4-7H,8H2,1-3H3,(H,18,19)/b15-12-
InChIKeyPMMKYGWEASHZMU-QINSGFPZSA-N
MW324.29 g/mol
LogP1.74
Rot. Bonds6

About (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid

(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid (PubChem CID 19418728) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid
PubChem CID19418728
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid
SMILESCC(C)(C)OC(=O)CO/N=C(\C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O7/c1-14(2,3)23-11(17)8-22-15-12(13(18)19)9-5-4-6-10(7-9)16(20)21/h4-7H,8H2,1-3H3,(H,18,19)/b15-12-
InChIKeyPMMKYGWEASHZMU-QINSGFPZSA-N
XLogP1.74
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
tert-butyl N-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]carbamate
CID 143488453
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
1-cyclohexyl-N-[(2-methylpropan-2-yl)oxy]-1-(3-nitrophenyl)methanimine
CID 164987888
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
[(E)-N-acetyloxy-C-(3-nitrophenyl)carbonimidoyl]imino-oxido-phenylazanium
CID 14896658
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride
CID 160955093

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid?
The IUPAC name of (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid (CID 19418728) is (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid.
What is the SMILES notation for (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid?
The canonical SMILES for (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid is CC(C)(C)OC(=O)CO/N=C(\C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid?
The InChIKey is PMMKYGWEASHZMU-QINSGFPZSA-N. The full InChI is InChI=1S/C14H16N2O7/c1-14(2,3)23-11(17)8-22-15-12(13(18)19)9-5-4-6-10(7-9)16(20)21/h4-7H,8H2,1-3H3,(H,18,19)/b15-12-.
What are the key properties of (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid?
(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid has a molecular weight of 324.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-(3-nitrophenyl)acetic acid is sourced from PubChem (CID 19418728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).