N-(2-chloroethyl)-5-nitrofuran-2-carboxamide

C7H7ClN2O4 — CID 114294133

IUPACN-(2-chloroethyl)-5-nitrofuran-2-carboxamide
SMILESO=C(NCCCl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H7ClN2O4/c8-3-4-9-7(11)5-1-2-6(14-5)10(12)13/h1-2H,3-4H2,(H,9,11)
InChIKeyPRSLRKHWVPQXRH-UHFFFAOYSA-N
MW218.60 g/mol
LogP1.16
Rot. Bonds4

About N-(2-chloroethyl)-5-nitrofuran-2-carboxamide

N-(2-chloroethyl)-5-nitrofuran-2-carboxamide (PubChem CID 114294133) has the molecular formula C7H7ClN2O4 and a molecular weight of 218.60 g/mol. Its IUPAC name is N-(2-chloroethyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-5-nitrofuran-2-carboxamide
PubChem CID114294133
Molecular FormulaC7H7ClN2O4
Molecular Weight218.60 g/mol
Exact Mass218.01
IUPAC NameN-(2-chloroethyl)-5-nitrofuran-2-carboxamide
SMILESO=C(NCCCl)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H7ClN2O4/c8-3-4-9-7(11)5-1-2-6(14-5)10(12)13/h1-2H,3-4H2,(H,9,11)
InChIKeyPRSLRKHWVPQXRH-UHFFFAOYSA-N
XLogP1.16
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.60
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
N-(6-hydroxyhexyl)-5-nitrofuran-2-carboxamide
CID 103919565
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
5-nitro-N-(2-sulfamoylethyl)furan-2-carboxamide
CID 61129714
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 114006197
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857
5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]furan-2-carboxamide
CID 112759087
N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide
CID 114295430
N-[3-(cyclopropylmethoxy)propyl]-5-nitrofuran-2-carboxamide
CID 47117300

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-5-nitrofuran-2-carboxamide (CID 114294133) is N-(2-chloroethyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-5-nitrofuran-2-carboxamide is O=C(NCCCl)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(2-chloroethyl)-5-nitrofuran-2-carboxamide?
The InChIKey is PRSLRKHWVPQXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O4/c8-3-4-9-7(11)5-1-2-6(14-5)10(12)13/h1-2H,3-4H2,(H,9,11).
What are the key properties of N-(2-chloroethyl)-5-nitrofuran-2-carboxamide?
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide has a molecular weight of 218.60 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 114294133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).