acetic acid;3-(chloromethyl)furan

C7H9ClO3 — CID 174487310

IUPACacetic acid;3-(chloromethyl)furan
SMILESCC(=O)O.ClCc1ccoc1
InChIInChI=1S/C5H5ClO.C2H4O2/c6-3-5-1-2-7-4-5;1-2(3)4/h1-2,4H,3H2;1H3,(H,3,4)
InChIKeyWECLCLNLFVCXHO-UHFFFAOYSA-N
MW176.60 g/mol
LogP2.11
Rot. Bonds1

About acetic acid;3-(chloromethyl)furan

acetic acid;3-(chloromethyl)furan (PubChem CID 174487310) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is acetic acid;3-(chloromethyl)furan.

Molecular Properties

Compound Nameacetic acid;3-(chloromethyl)furan
PubChem CID174487310
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Nameacetic acid;3-(chloromethyl)furan
SMILESCC(=O)O.ClCc1ccoc1
InChIInChI=1S/C5H5ClO.C2H4O2/c6-3-5-1-2-7-4-5;1-2(3)4/h1-2,4H,3H2;1H3,(H,3,4)
InChIKeyWECLCLNLFVCXHO-UHFFFAOYSA-N
XLogP2.11
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(furan-3-ylmethyl)-N-methylpentanamide
CID 61422456
2-acetamido-2-(furan-3-ylmethyl)propanedioic acid
CID 14797107
3-ethylfuran;methanol
CID 174626479
3-[chloro(dideuterio)methyl]furan
CID 169436301
2-(furan-3-ylmethyl)-3-methylbutanoic acid
CID 83173003
2-(furan-3-ylmethylamino)-2-methylpropanoic acid
CID 83171452
2-(furan-3-ylmethylamino)acetic acid
CID 63204531
N-(furan-3-ylmethyl)-3-methylbut-2-enamide
CID 130157665
2-(furan-3-ylmethyl)pentanoic acid
CID 12573303
2-[furan-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 61426806
(E)-4-(furan-3-yl)-3-methylbut-2-enal
CID 101179042
(2E)-3-(furan-3-yl)-2-hydroxyiminopropanoic acid
CID 11435173

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(chloromethyl)furan?
The IUPAC name of acetic acid;3-(chloromethyl)furan (CID 174487310) is acetic acid;3-(chloromethyl)furan.
What is the SMILES notation for acetic acid;3-(chloromethyl)furan?
The canonical SMILES for acetic acid;3-(chloromethyl)furan is CC(=O)O.ClCc1ccoc1.
What is the InChIKey of acetic acid;3-(chloromethyl)furan?
The InChIKey is WECLCLNLFVCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClO.C2H4O2/c6-3-5-1-2-7-4-5;1-2(3)4/h1-2,4H,3H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-(chloromethyl)furan?
acetic acid;3-(chloromethyl)furan has a molecular weight of 176.60 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(chloromethyl)furan is sourced from PubChem (CID 174487310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).