2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid

C10H8ClNO5 — CID 77013491

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H8ClNO5/c11-7-1-6(3-12-17-4-9(13)14)2-8-10(7)16-5-15-8/h1-3H,4-5H2,(H,13,14)
InChIKeyCJEBCBUBEMPYMY-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.50
Rot. Bonds4

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid

2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid (PubChem CID 77013491) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid
PubChem CID77013491
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H8ClNO5/c11-7-1-6(3-12-17-4-9(13)14)2-8-10(7)16-5-15-8/h1-3H,4-5H2,(H,13,14)
InChIKeyCJEBCBUBEMPYMY-UHFFFAOYSA-N
XLogP1.50
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.50
H-Bond Donors ≤ 51
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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Related Compounds

2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013358
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
CID 9154143
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632956
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347
(E)-N-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-1-(3,4-dimethoxyphenyl)methanimine
CID 42923821
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 9148154

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid (CID 77013491) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid is O=C(O)CON=Cc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid?
The InChIKey is CJEBCBUBEMPYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c11-7-1-6(3-12-17-4-9(13)14)2-8-10(7)16-5-15-8/h1-3H,4-5H2,(H,13,14).
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid?
2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid has a molecular weight of 257.63 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 77013491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).