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

C12H11ClN2O3 — CID 60780449

IUPACN-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccc(Cl)o1
InChIInChI=1S/C12H11ClN2O3/c1-8-2-3-9(15(16)17)6-11(8)14-7-10-4-5-12(13)18-10/h2-6,14H,7H2,1H3
InChIKeyVPRTUAHPVZYZEO-UHFFFAOYSA-N
MW266.68 g/mol
LogP3.76
Rot. Bonds4

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

N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline (PubChem CID 60780449) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
PubChem CID60780449
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC NameN-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccc(Cl)o1
InChIInChI=1S/C12H11ClN2O3/c1-8-2-3-9(15(16)17)6-11(8)14-7-10-4-5-12(13)18-10/h2-6,14H,7H2,1H3
InChIKeyVPRTUAHPVZYZEO-UHFFFAOYSA-N
XLogP3.76
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 53.76
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]-2,5-dimethyl-4-nitroaniline
CID 103145087
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
CID 62105766
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2-methyl-5-nitroaniline
CID 36587372
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
N-[(5-chlorofuran-2-yl)methyl]-4,5-dimethoxy-2-methylaniline
CID 60780447
N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334602
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline (CID 60780449) is N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1ccc(Cl)o1.
What is the InChIKey of N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline?
The InChIKey is VPRTUAHPVZYZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-8-2-3-9(15(16)17)6-11(8)14-7-10-4-5-12(13)18-10/h2-6,14H,7H2,1H3.
What are the key properties of N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline?
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline has a molecular weight of 266.68 g/mol, XLogP of 3.76, 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-methyl-5-nitroaniline is sourced from PubChem (CID 60780449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).