N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide

C10H12ClN3O5 — CID 18929168

IUPACN-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide
SMILESCC(C)(Cl)C(CNC(=O)c1ccc([N+](=O)[O-])o1)N=O
InChIInChI=1S/C10H12ClN3O5/c1-10(2,11)7(13-16)5-12-9(15)6-3-4-8(19-6)14(17)18/h3-4,7H,5H2,1-2H3,(H,12,15)
InChIKeyBWDAJDYEEDETPN-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.07
Rot. Bonds6

About N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide

N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide (PubChem CID 18929168) has the molecular formula C10H12ClN3O5 and a molecular weight of 289.68 g/mol. Its IUPAC name is N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide
PubChem CID18929168
Molecular FormulaC10H12ClN3O5
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC NameN-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide
SMILESCC(C)(Cl)C(CNC(=O)c1ccc([N+](=O)[O-])o1)N=O
InChIInChI=1S/C10H12ClN3O5/c1-10(2,11)7(13-16)5-12-9(15)6-3-4-8(19-6)14(17)18/h3-4,7H,5H2,1-2H3,(H,12,15)
InChIKeyBWDAJDYEEDETPN-UHFFFAOYSA-N
XLogP2.07
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-methylpentyl)-5-nitrofuran-2-carboxamide
CID 107157274
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide
CID 114295430
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
N-(4-bromo-2-ethylbutyl)-5-nitrofuran-2-carboxamide
CID 113276420
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]furan-2-carboxamide
CID 112759087
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 114006197
N-(6-hydroxyhexyl)-5-nitrofuran-2-carboxamide
CID 103919565
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide (CID 18929168) is N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide is CC(C)(Cl)C(CNC(=O)c1ccc([N+](=O)[O-])o1)N=O.
What is the InChIKey of N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide?
The InChIKey is BWDAJDYEEDETPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O5/c1-10(2,11)7(13-16)5-12-9(15)6-3-4-8(19-6)14(17)18/h3-4,7H,5H2,1-2H3,(H,12,15).
What are the key properties of N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide?
N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide has a molecular weight of 289.68 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-3-methyl-2-nitrosobutyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 18929168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).