5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide

C12H16ClNO3 — CID 82109059

IUPAC5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
SMILESCC(Cl)c1ccc(C(=O)NCC2CCCO2)o1
InChIInChI=1S/C12H16ClNO3/c1-8(13)10-4-5-11(17-10)12(15)14-7-9-3-2-6-16-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyMRCQRPRLWBCHPR-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.49
Rot. Bonds4

About 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide

5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide (PubChem CID 82109059) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
PubChem CID82109059
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
SMILESCC(Cl)c1ccc(C(=O)NCC2CCCO2)o1
InChIInChI=1S/C12H16ClNO3/c1-8(13)10-4-5-11(17-10)12(15)14-7-9-3-2-6-16-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyMRCQRPRLWBCHPR-UHFFFAOYSA-N
XLogP2.49
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-5-carboxamide
CID 110702157
4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24980461
5-(2-methoxyphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 95756967
5-(2-methoxyphenoxy)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 75537750
5-[(4-ethoxyphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 756937
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
4-(2-methylpropoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7394154
5-(3-chlorophenoxy)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 71691397
N-[(2R)-1-oxo-1-[[(2R)-oxolan-2-yl]methylamino]propan-2-yl]furan-2-carboxamide
CID 34747152

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide (CID 82109059) is 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide is CC(Cl)c1ccc(C(=O)NCC2CCCO2)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
The InChIKey is MRCQRPRLWBCHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(13)10-4-5-11(17-10)12(15)14-7-9-3-2-6-16-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide?
5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 257.72 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 82109059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).