N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline

C13H13ClN2O3 — CID 103145087

IUPACN-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-8-6-12(16(17)18)9(2)5-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyGKGGLTTZVZRIEZ-UHFFFAOYSA-N
MW280.71 g/mol
LogP4.07
Rot. Bonds4

About N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline

N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline (PubChem CID 103145087) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
PubChem CID103145087
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC NameN-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(Cl)o1
InChIInChI=1S/C13H13ClN2O3/c1-8-6-12(16(17)18)9(2)5-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyGKGGLTTZVZRIEZ-UHFFFAOYSA-N
XLogP4.07
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 54.07
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

N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757417
5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
CID 115555454
N-[(5-chlorofuran-2-yl)methyl]-4,5-dimethoxy-2-methylaniline
CID 60780447
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline?
The IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline (CID 103145087) is N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline.
What is the SMILES notation for N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline?
The canonical SMILES for N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(Cl)o1.
What is the InChIKey of N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline?
The InChIKey is GKGGLTTZVZRIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-6-12(16(17)18)9(2)5-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline?
N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline has a molecular weight of 280.71 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline is sourced from PubChem (CID 103145087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).