N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline

C17H16N4O2 — CID 71601805

IUPACN-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H16N4O2/c1-13-9-16(21(22)23)5-6-17(13)19-15-4-2-3-14(10-15)11-20-8-7-18-12-20/h2-10,12,19H,11H2,1H3
InChIKeyONJNDFVOJJVHFI-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.89
Rot. Bonds5

About N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline

N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline (PubChem CID 71601805) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline
PubChem CID71601805
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H16N4O2/c1-13-9-16(21(22)23)5-6-17(13)19-15-4-2-3-14(10-15)11-20-8-7-18-12-20/h2-10,12,19H,11H2,1H3
InChIKeyONJNDFVOJJVHFI-UHFFFAOYSA-N
XLogP3.89
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline (CID 71601805) is N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1Nc1cccc(Cn2ccnc2)c1.
What is the InChIKey of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline?
The InChIKey is ONJNDFVOJJVHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-13-9-16(21(22)23)5-6-17(13)19-15-4-2-3-14(10-15)11-20-8-7-18-12-20/h2-10,12,19H,11H2,1H3.
What are the key properties of N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline?
N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline has a molecular weight of 308.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 71601805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).