N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide

C12H8BrClN2O4 — CID 104696606

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide
SMILESCc1cc(Br)c(NC(=O)c2ccc(Cl)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrClN2O4/c1-6-4-7(13)8(5-9(6)16(18)19)15-12(17)10-2-3-11(14)20-10/h2-5H,1H3,(H,15,17)
InChIKeyOVLLYLFVERYBPJ-UHFFFAOYSA-N
MW359.56 g/mol
LogP4.16
Rot. Bonds3

About N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide

N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide (PubChem CID 104696606) has the molecular formula C12H8BrClN2O4 and a molecular weight of 359.56 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide
PubChem CID104696606
Molecular FormulaC12H8BrClN2O4
Molecular Weight359.56 g/mol
Exact Mass357.94
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide
SMILESCc1cc(Br)c(NC(=O)c2ccc(Cl)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrClN2O4/c1-6-4-7(13)8(5-9(6)16(18)19)15-12(17)10-2-3-11(14)20-10/h2-5H,1H3,(H,15,17)
InChIKeyOVLLYLFVERYBPJ-UHFFFAOYSA-N
XLogP4.16
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 2909842
5-(aminomethyl)-N-(2,4-dimethyl-5-nitrophenyl)furan-2-carboxamide
CID 104757744
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
N-(2-bromo-4-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 81028624
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
5-chloro-N-(3-hydroxy-2,4-dimethylphenyl)furan-2-carboxamide
CID 113290206
N-(2-bromo-4-cyanophenyl)-5-chlorofuran-2-carboxamide
CID 113231347
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
CID 75503857

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide (CID 104696606) is N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide is Cc1cc(Br)c(NC(=O)c2ccc(Cl)o2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide?
The InChIKey is OVLLYLFVERYBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O4/c1-6-4-7(13)8(5-9(6)16(18)19)15-12(17)10-2-3-11(14)20-10/h2-5H,1H3,(H,15,17).
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide?
N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide has a molecular weight of 359.56 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-5-chlorofuran-2-carboxamide is sourced from PubChem (CID 104696606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).