5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline

C13H13ClN2O3 — CID 104667827

IUPAC5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)c1ccoc1
InChIInChI=1S/C13H13ClN2O3/c1-8-5-13(16(17)18)11(14)6-12(8)15-9(2)10-3-4-19-7-10/h3-7,9,15H,1-2H3
InChIKeyJEACPIRLSYRPCV-UHFFFAOYSA-N
MW280.71 g/mol
LogP4.32
Rot. Bonds4

About 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline

5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline (PubChem CID 104667827) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline
PubChem CID104667827
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)c1ccoc1
InChIInChI=1S/C13H13ClN2O3/c1-8-5-13(16(17)18)11(14)6-12(8)15-9(2)10-3-4-19-7-10/h3-7,9,15H,1-2H3
InChIKeyJEACPIRLSYRPCV-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
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-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555809
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388804
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379
5-chloro-N-(2-methoxypropyl)-2-methyl-4-nitroaniline
CID 102698897
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
methyl 2-(5-chloro-2-methyl-4-nitroanilino)-3-hydroxypropanoate
CID 113334612
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 115555811
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline (CID 104667827) is 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(C)c1ccoc1.
What is the InChIKey of 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline?
The InChIKey is JEACPIRLSYRPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-5-13(16(17)18)11(14)6-12(8)15-9(2)10-3-4-19-7-10/h3-7,9,15H,1-2H3.
What are the key properties of 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline?
5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline has a molecular weight of 280.71 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 104667827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).