(2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate

C7H8ClNO5 — CID 88823965

IUPAC(2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate
SMILESCC1(OC(=O)CCl)CC=C([N+](=O)[O-])O1
InChIInChI=1S/C7H8ClNO5/c1-7(14-6(10)4-8)3-2-5(13-7)9(11)12/h2H,3-4H2,1H3
InChIKeyJDEPZFBSZPBXLU-UHFFFAOYSA-N
MW221.60 g/mol
LogP1.02
Rot. Bonds3

About (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate

(2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate (PubChem CID 88823965) has the molecular formula C7H8ClNO5 and a molecular weight of 221.60 g/mol. Its IUPAC name is (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate.

Molecular Properties

Compound Name(2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate
PubChem CID88823965
Molecular FormulaC7H8ClNO5
Molecular Weight221.60 g/mol
Exact Mass221.01
IUPAC Name(2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate
SMILESCC1(OC(=O)CCl)CC=C([N+](=O)[O-])O1
InChIInChI=1S/C7H8ClNO5/c1-7(14-6(10)4-8)3-2-5(13-7)9(11)12/h2H,3-4H2,1H3
InChIKeyJDEPZFBSZPBXLU-UHFFFAOYSA-N
XLogP1.02
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.60
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyl-1,4-dioxan-2-yl) 2-chloroacetate
CID 59638104
[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate
CID 4207881
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
(4-nitrophenyl)methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 21253089
2-(2,2-dimethyl-5-nitro-6-oxo-3H-pyridin-1-yl)acetic acid
CID 153402907
(6-methyl-1-bicyclo[4.1.0]heptanyl) 2-chloroacetate
CID 10442856
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
1-chloro-3-[(4-nitrophenyl)methoxy]propan-2-one
CID 21323877
(2-methyl-1,4-dithian-2-yl) 2-chloroacetate
CID 59637981
5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate?
The IUPAC name of (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate (CID 88823965) is (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate.
What is the SMILES notation for (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate?
The canonical SMILES for (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate is CC1(OC(=O)CCl)CC=C([N+](=O)[O-])O1.
What is the InChIKey of (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate?
The InChIKey is JDEPZFBSZPBXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO5/c1-7(14-6(10)4-8)3-2-5(13-7)9(11)12/h2H,3-4H2,1H3.
What are the key properties of (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate?
(2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate has a molecular weight of 221.60 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitro-3H-furan-2-yl) 2-chloroacetate is sourced from PubChem (CID 88823965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).