(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid

C10H10N2O4 — CID 87481243

IUPAC(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
SMILESCc1cccc(C(=O)O/N=C(/N)C(=O)O)c1
InChIInChI=1S/C10H10N2O4/c1-6-3-2-4-7(5-6)10(15)16-12-8(11)9(13)14/h2-5H,1H3,(H2,11,12)(H,13,14)
InChIKeyMXZPLTRBCGJQTO-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.51
Rot. Bonds2

About (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid

(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid (PubChem CID 87481243) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
PubChem CID87481243
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
SMILESCc1cccc(C(=O)O/N=C(/N)C(=O)O)c1
InChIInChI=1S/C10H10N2O4/c1-6-3-2-4-7(5-6)10(15)16-12-8(11)9(13)14/h2-5H,1H3,(H2,11,12)(H,13,14)
InChIKeyMXZPLTRBCGJQTO-UHFFFAOYSA-N
XLogP0.51
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
hydroxymethyl 3-methylbenzoate
CID 54320661
[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate
CID 2961106
[(Z)-(1-amino-2-ethoxy-2-oxoethylidene)amino] 3-fluorobenzoate
CID 178138720
3-methylbenzoic acid
CID 7418
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
methylaminomethyl 3-methylbenzoate
CID 143511413
bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid;nitrous acid
CID 175097452

Frequently Asked Questions

What is the IUPAC name of (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid?
The IUPAC name of (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid (CID 87481243) is (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid.
What is the SMILES notation for (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid?
The canonical SMILES for (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid is Cc1cccc(C(=O)O/N=C(/N)C(=O)O)c1.
What is the InChIKey of (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid?
The InChIKey is MXZPLTRBCGJQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-6-3-2-4-7(5-6)10(15)16-12-8(11)9(13)14/h2-5H,1H3,(H2,11,12)(H,13,14).
What are the key properties of (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid?
(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid has a molecular weight of 222.20 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid is sourced from PubChem (CID 87481243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).