sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate

C15H12ClN2NaO3 — CID 132610159

IUPACsodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate
SMILES[H]/N=C1\C=CC(Cl)=C\C1=C(/c1ccccc1)N(O)CC(=O)[O-].[Na+]
InChIInChI=1S/C15H13ClN2O3.Na/c16-11-6-7-13(17)12(8-11)15(18(21)9-14(19)20)10-4-2-1-3-5-10;/h1-8,17,21H,9H2,(H,19,20);/q;+1/p-1/b15-12-,17-13+;
InChIKeyOVVKLWOQTZSOTK-UPNOABRWSA-M
MW326.72 g/mol
LogP-1.44
Rot. Bonds4

About sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate

sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate (PubChem CID 132610159) has the molecular formula C15H12ClN2NaO3 and a molecular weight of 326.72 g/mol. Its IUPAC name is sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate.

Molecular Properties

Compound Namesodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate
PubChem CID132610159
Molecular FormulaC15H12ClN2NaO3
Molecular Weight326.72 g/mol
Exact Mass326.04
IUPAC Namesodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate
SMILES[H]/N=C1\C=CC(Cl)=C\C1=C(/c1ccccc1)N(O)CC(=O)[O-].[Na+]
InChIInChI=1S/C15H13ClN2O3.Na/c16-11-6-7-13(17)12(8-11)15(18(21)9-14(19)20)10-4-2-1-3-5-10;/h1-8,17,21H,9H2,(H,19,20);/q;+1/p-1/b15-12-,17-13+;
InChIKeyOVVKLWOQTZSOTK-UPNOABRWSA-M
XLogP-1.44
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate?
The IUPAC name of sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate (CID 132610159) is sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate.
What is the SMILES notation for sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate?
The canonical SMILES for sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate is [H]/N=C1\C=CC(Cl)=C\C1=C(/c1ccccc1)N(O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate?
The InChIKey is OVVKLWOQTZSOTK-UPNOABRWSA-M. The full InChI is InChI=1S/C15H13ClN2O3.Na/c16-11-6-7-13(17)12(8-11)15(18(21)9-14(19)20)10-4-2-1-3-5-10;/h1-8,17,21H,9H2,(H,19,20);/q;+1/p-1/b15-12-,17-13+;.
What are the key properties of sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate?
sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate has a molecular weight of 326.72 g/mol, XLogP of -1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(Z)-(3-chloro-6-iminocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]-hydroxyamino]acetate is sourced from PubChem (CID 132610159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).