[4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

C12H15ClN2O5 — CID 82701838

IUPAC[4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC(OCCCl)CC1
InChIInChI=1S/C12H15ClN2O5/c13-5-8-19-9-3-6-14(7-4-9)12(16)10-1-2-11(20-10)15(17)18/h1-2,9H,3-8H2
InChIKeyANMLJMPHVDBUAO-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.05
Rot. Bonds5

About [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 82701838) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID82701838
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name[4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC(OCCCl)CC1
InChIInChI=1S/C12H15ClN2O5/c13-5-8-19-9-3-6-14(7-4-9)12(16)10-1-2-11(20-10)15(17)18/h1-2,9H,3-8H2
InChIKeyANMLJMPHVDBUAO-UHFFFAOYSA-N
XLogP2.05
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.05
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

[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 81485588
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980622
[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
N-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119636056
1-(5-nitrofuran-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 33089265
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 82701460
[4-(2-chloroethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700996
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122259402

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 82701838) is [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCC(OCCCl)CC1.
What is the InChIKey of [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is ANMLJMPHVDBUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c13-5-8-19-9-3-6-14(7-4-9)12(16)10-1-2-11(20-10)15(17)18/h1-2,9H,3-8H2.
What are the key properties of [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 302.71 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethoxy)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 82701838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).