5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline

C12H13ClN4O2 — CID 55064819

IUPAC5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
SMILESCCn1ccnc1CNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-2-16-6-5-14-12(16)8-15-10-7-9(13)3-4-11(10)17(18)19/h3-7,15H,2,8H2,1H3
InChIKeyVDEGDQAMDMYQIN-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.08
Rot. Bonds5

About 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline

5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline (PubChem CID 55064819) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
PubChem CID55064819
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
SMILESCCn1ccnc1CNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O2/c1-2-16-6-5-14-12(16)8-15-10-7-9(13)3-4-11(10)17(18)19/h3-7,15H,2,8H2,1H3
InChIKeyVDEGDQAMDMYQIN-UHFFFAOYSA-N
XLogP3.08
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline
CID 55064679
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
CID 113255916
5-chloro-2-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311794
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 61211671
4-chloro-3-[(1-ethylimidazol-2-yl)methylamino]benzamide
CID 62356563
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
5-chloro-N-hexyl-2-nitroaniline
CID 43685977

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline (CID 55064819) is 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline is CCn1ccnc1CNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline?
The InChIKey is VDEGDQAMDMYQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-16-6-5-14-12(16)8-15-10-7-9(13)3-4-11(10)17(18)19/h3-7,15H,2,8H2,1H3.
What are the key properties of 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline?
5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline has a molecular weight of 280.72 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 55064819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).