3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline

C11H11ClN4O2 — CID 104835994

IUPAC3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCCc1cnc[nH]1
InChIInChI=1S/C11H11ClN4O2/c12-9-2-1-3-10(11(9)16(17)18)14-5-4-8-6-13-7-15-8/h1-3,6-7,14H,4-5H2,(H,13,15)
InChIKeyVGOZYJJDHSXGME-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.63
Rot. Bonds5

About 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline

3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline (PubChem CID 104835994) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline
PubChem CID104835994
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCCc1cnc[nH]1
InChIInChI=1S/C11H11ClN4O2/c12-9-2-1-3-10(11(9)16(17)18)14-5-4-8-6-13-7-15-8/h1-3,6-7,14H,4-5H2,(H,13,15)
InChIKeyVGOZYJJDHSXGME-UHFFFAOYSA-N
XLogP2.63
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.63
H-Bond Donors ≤ 52
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-[2-(1H-imidazol-5-yl)ethyl]-3-nitropyridin-4-amine
CID 65232136
2-amino-3-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonamide
CID 112674960
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
3-chloro-N-(4-methoxybutyl)-2-nitroaniline
CID 104835854
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
CID 113464426
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
6-[2-(1H-imidazol-5-yl)ethylamino]-7-nitro-1H-quinazoline-2,4-dione
CID 141131506
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
CID 65231944

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline (CID 104835994) is 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline is O=[N+]([O-])c1c(Cl)cccc1NCCc1cnc[nH]1.
What is the InChIKey of 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline?
The InChIKey is VGOZYJJDHSXGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-9-2-1-3-10(11(9)16(17)18)14-5-4-8-6-13-7-15-8/h1-3,6-7,14H,4-5H2,(H,13,15).
What are the key properties of 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline?
3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline has a molecular weight of 266.69 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 104835994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).