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

C11H13ClN2O4 — CID 102872638

IUPACN-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N(CCCl)C1CCC1
InChIInChI=1S/C11H13ClN2O4/c12-6-7-13(8-2-1-3-8)11(15)9-4-5-10(18-9)14(16)17/h4-5,8H,1-3,6-7H2
InChIKeyMXVPTPPRAJQVNW-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.42
Rot. Bonds5

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

N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide (PubChem CID 102872638) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide
PubChem CID102872638
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N(CCCl)C1CCC1
InChIInChI=1S/C11H13ClN2O4/c12-6-7-13(8-2-1-3-8)11(15)9-4-5-10(18-9)14(16)17/h4-5,8H,1-3,6-7H2
InChIKeyMXVPTPPRAJQVNW-UHFFFAOYSA-N
XLogP2.42
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.42
H-Bond Donors ≤ 50
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-(3-chloropropyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide
CID 102871926
N-(2-chloroethyl)-N-cyclopentyl-5-ethylfuran-2-carboxamide
CID 79084217
N-cyclopropyl-5-nitro-N-[(4-propan-2-ylphenyl)methyl]furan-2-carboxamide
CID 31784519
N-(2-amino-2-oxoethyl)-5-nitro-N-piperidin-4-ylfuran-2-carboxamide
CID 60801053
N-(2-chlorocyclohexyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 102638202
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide
CID 113330101
N-(2-amino-1-cyclopropylethyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 116651623
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
N-cyclobutyl-N-(2-hydroxyethyl)-5-methylfuran-2-carboxamide
CID 102684491
N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
CID 3312705
2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
CID 63658270

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide (CID 102872638) is N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide is O=C(c1ccc([N+](=O)[O-])o1)N(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide?
The InChIKey is MXVPTPPRAJQVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c12-6-7-13(8-2-1-3-8)11(15)9-4-5-10(18-9)14(16)17/h4-5,8H,1-3,6-7H2.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide?
N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide has a molecular weight of 272.69 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 102872638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).