2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid

C11H9ClO3 — CID 70360379

IUPAC2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESO=C(O)C=C1CCOc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClO3/c12-8-1-2-10-9(6-8)7(3-4-15-10)5-11(13)14/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyVHZGCECEIMMMGD-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.59
Rot. Bonds1

About 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid

2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid (PubChem CID 70360379) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
PubChem CID70360379
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESO=C(O)C=C1CCOc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClO3/c12-8-1-2-10-9(6-8)7(3-4-15-10)5-11(13)14/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyVHZGCECEIMMMGD-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 82086109
(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 67763549
(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
CID 82077740
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 163590905
(2E)-2-(6-chlorospiro[3H-chromene-2,1'-cyclobutane]-4-ylidene)acetic acid
CID 67107502
(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
CID 84634049
(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
CID 171716962
(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid
CID 67563935
(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid
CID 20527496
4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
CID 70250695
(2E)-2-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)acetic acid
CID 82242278
(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)acetic acid
CID 23293571

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid?
The IUPAC name of 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid (CID 70360379) is 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid.
What is the SMILES notation for 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid?
The canonical SMILES for 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid is O=C(O)C=C1CCOc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid?
The InChIKey is VHZGCECEIMMMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-8-1-2-10-9(6-8)7(3-4-15-10)5-11(13)14/h1-2,5-6H,3-4H2,(H,13,14).
What are the key properties of 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid?
2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid has a molecular weight of 224.64 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid is sourced from PubChem (CID 70360379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).