N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline

C11H12N4O2 — CID 62744008

IUPACN-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
SMILESCc1ncc(CNc2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H12N4O2/c1-8-12-6-9(14-8)7-13-10-4-2-3-5-11(10)15(16)17/h2-6,13H,7H2,1H3,(H,12,14)
InChIKeyYLHZPXMQAGVEOO-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.24
Rot. Bonds4

About N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline

N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline (PubChem CID 62744008) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
PubChem CID62744008
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
SMILESCc1ncc(CNc2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H12N4O2/c1-8-12-6-9(14-8)7-13-10-4-2-3-5-11(10)15(16)17/h2-6,13H,7H2,1H3,(H,12,14)
InChIKeyYLHZPXMQAGVEOO-UHFFFAOYSA-N
XLogP2.24
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.24
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

4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
3-bromo-2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 103818303
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-methylsulfonylaniline
CID 62741398
2-nitro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43785458
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
2-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43718106
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline (CID 62744008) is N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline is Cc1ncc(CNc2ccccc2[N+](=O)[O-])[nH]1.
What is the InChIKey of N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is YLHZPXMQAGVEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-12-6-9(14-8)7-13-10-4-2-3-5-11(10)15(16)17/h2-6,13H,7H2,1H3,(H,12,14).
What are the key properties of N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline?
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 232.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62744008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).