[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate

C12H10ClNO3 — CID 54278474

IUPAC[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate
SMILESC#CCON=Cc1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C12H10ClNO3/c1-3-6-16-14-8-10-7-11(13)4-5-12(10)17-9(2)15/h1,4-5,7-8H,6H2,2H3
InChIKeyRPCHOFJMPZJYAV-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.25
Rot. Bonds4

About [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate

[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate (PubChem CID 54278474) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate
PubChem CID54278474
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate
SMILESC#CCON=Cc1cc(Cl)ccc1OC(C)=O
InChIInChI=1S/C12H10ClNO3/c1-3-6-16-14-8-10-7-11(13)4-5-12(10)17-9(2)15/h1,4-5,7-8H,6H2,2H3
InChIKeyRPCHOFJMPZJYAV-UHFFFAOYSA-N
XLogP2.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.25
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-[(Z)-prop-2-ynoxyiminomethyl]phenyl] 4-methyl-4-nitropentanoate
CID 134105862
N-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 2287439
[4-chloro-2-(ethoxyiminomethyl)phenyl] N-propylcarbamate
CID 54338352
[2-[(Z)-2-(2-bromophenyl)ethenyl]-4-chlorophenyl] acetate
CID 124566459
[4-chloro-2-(chloromethyl)phenyl] acetate
CID 13254480
chloro (E)-3-(5-chloro-2-prop-2-ynoxyphenyl)prop-2-enoate
CID 142897955
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[5-chloro-2-(2-chloroacetyl)phenyl] acetate
CID 87995855
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
CID 89138557
CID 89138557
[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate
CID 123483995
[2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-methoxyphenyl] acetate
CID 1243771

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate?
The IUPAC name of [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate (CID 54278474) is [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate.
What is the SMILES notation for [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate?
The canonical SMILES for [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate is C#CCON=Cc1cc(Cl)ccc1OC(C)=O.
What is the InChIKey of [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate?
The InChIKey is RPCHOFJMPZJYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-3-6-16-14-8-10-7-11(13)4-5-12(10)17-9(2)15/h1,4-5,7-8H,6H2,2H3.
What are the key properties of [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate?
[4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate has a molecular weight of 251.67 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(prop-2-ynoxyiminomethyl)phenyl] acetate is sourced from PubChem (CID 54278474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).