(2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid

C12H12ClNO4 — CID 19978752

IUPAC(2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid
SMILESC=CCO/N=C(\C(=O)O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-3-6-18-14-11(12(15)16)8-4-5-10(17-2)9(13)7-8/h3-5,7H,1,6H2,2H3,(H,15,16)/b14-11-
InChIKeySPRZQQXZQJOLAO-KAMYIIQDSA-N
MW269.68 g/mol
LogP2.34
Rot. Bonds6

About (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid

(2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid (PubChem CID 19978752) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid
PubChem CID19978752
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid
SMILESC=CCO/N=C(\C(=O)O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-3-6-18-14-11(12(15)16)8-4-5-10(17-2)9(13)7-8/h3-5,7H,1,6H2,2H3,(H,15,16)/b14-11-
InChIKeySPRZQQXZQJOLAO-KAMYIIQDSA-N
XLogP2.34
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
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2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
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1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
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1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
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2-(3-chloro-4-methoxyphenyl)-N,N-diethyl-2-oxoacetamide
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1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(2-chlorophenyl)prop-2-enoic acid
CID 83954282
(E)-6-(3-chloro-4-methoxyphenyl)hept-5-enoic acid
CID 95472505

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid?
The IUPAC name of (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid (CID 19978752) is (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid?
The canonical SMILES for (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid is C=CCO/N=C(\C(=O)O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid?
The InChIKey is SPRZQQXZQJOLAO-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-3-6-18-14-11(12(15)16)8-4-5-10(17-2)9(13)7-8/h3-5,7H,1,6H2,2H3,(H,15,16)/b14-11-.
What are the key properties of (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid?
(2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid has a molecular weight of 269.68 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid is sourced from PubChem (CID 19978752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).