N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide

C9H11ClN2O4 — CID 114295430

IUPACN-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide
SMILESCC(C)(CCl)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H11ClN2O4/c1-9(2,5-10)11-8(13)6-3-4-7(16-6)12(14)15/h3-4H,5H2,1-2H3,(H,11,13)
InChIKeyKEGWBYHVMZZKFV-UHFFFAOYSA-N
MW246.65 g/mol
LogP1.93
Rot. Bonds4

About N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide

N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide (PubChem CID 114295430) has the molecular formula C9H11ClN2O4 and a molecular weight of 246.65 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide
PubChem CID114295430
Molecular FormulaC9H11ClN2O4
Molecular Weight246.65 g/mol
Exact Mass246.04
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide
SMILESCC(C)(CCl)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H11ClN2O4/c1-9(2,5-10)11-8(13)6-3-4-7(16-6)12(14)15/h3-4H,5H2,1-2H3,(H,11,13)
InChIKeyKEGWBYHVMZZKFV-UHFFFAOYSA-N
XLogP1.93
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 51.93
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

2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61261680
5-bromo-N-(1-chloro-2-methylpropan-2-yl)furan-2-carboxamide
CID 114294942
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-(1-amino-2-cyclopropylpropan-2-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 119573183
N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide
CID 18929168
N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 93054958
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-5-nitrofuran-2-carboxamide
CID 97020043

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide (CID 114295430) is N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide is CC(C)(CCl)NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is KEGWBYHVMZZKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4/c1-9(2,5-10)11-8(13)6-3-4-7(16-6)12(14)15/h3-4H,5H2,1-2H3,(H,11,13).
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide?
N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 246.65 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 114295430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).