5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline

C15H15ClN2O2 — CID 63429420

IUPAC5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
SMILESCc1cccc(CNc2cc(Cl)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O2/c1-10-4-3-5-12(11(10)2)9-17-14-8-13(16)6-7-15(14)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyMIXIAWNGCIHLDO-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.48
Rot. Bonds4

About 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline

5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline (PubChem CID 63429420) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
PubChem CID63429420
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
SMILESCc1cccc(CNc2cc(Cl)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H15ClN2O2/c1-10-4-3-5-12(11(10)2)9-17-14-8-13(16)6-7-15(14)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyMIXIAWNGCIHLDO-UHFFFAOYSA-N
XLogP4.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-fluoroaniline
CID 55198647
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile
CID 107804629
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
CID 63429548
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline (CID 63429420) is 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline is Cc1cccc(CNc2cc(Cl)ccc2[N+](=O)[O-])c1C.
What is the InChIKey of 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline?
The InChIKey is MIXIAWNGCIHLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-4-3-5-12(11(10)2)9-17-14-8-13(16)6-7-15(14)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline?
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline has a molecular weight of 290.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 63429420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).