N-(1H-imidazol-5-ylmethyl)-4-nitroaniline

C10H10N4O2 — CID 62761933

IUPACN-(1H-imidazol-5-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C10H10N4O2/c15-14(16)10-3-1-8(2-4-10)12-6-9-5-11-7-13-9/h1-5,7,12H,6H2,(H,11,13)
InChIKeyXIPRYSBXOCYREX-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.93
Rot. Bonds4

About N-(1H-imidazol-5-ylmethyl)-4-nitroaniline

N-(1H-imidazol-5-ylmethyl)-4-nitroaniline (PubChem CID 62761933) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-4-nitroaniline
PubChem CID62761933
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC NameN-(1H-imidazol-5-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cnc[nH]2)cc1
InChIInChI=1S/C10H10N4O2/c15-14(16)10-3-1-8(2-4-10)12-6-9-5-11-7-13-9/h1-5,7,12H,6H2,(H,11,13)
InChIKeyXIPRYSBXOCYREX-UHFFFAOYSA-N
XLogP1.93
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.93
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-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
2-fluoro-N-(1H-imidazol-5-ylmethyl)-5-nitroaniline
CID 62761580
N-(1H-imidazol-5-ylmethyl)-3-nitro-5-propan-2-yloxyaniline
CID 80724118
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761582
N-(1H-imidazol-5-ylmethyl)-4-methylsulfanylaniline
CID 62763159
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549
2-[4-(1H-imidazol-5-ylmethylamino)phenyl]-2-methylpropanenitrile
CID 62763178
4-ethoxy-N-(1H-imidazol-5-ylmethyl)aniline
CID 62761547
N-(1H-imidazol-5-ylmethyl)-4-pentylaniline
CID 55109450
6-(1H-imidazol-5-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471795

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-4-nitroaniline?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-4-nitroaniline (CID 62761933) is N-(1H-imidazol-5-ylmethyl)-4-nitroaniline.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-4-nitroaniline?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cnc[nH]2)cc1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-4-nitroaniline?
The InChIKey is XIPRYSBXOCYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c15-14(16)10-3-1-8(2-4-10)12-6-9-5-11-7-13-9/h1-5,7,12H,6H2,(H,11,13).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-4-nitroaniline?
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline has a molecular weight of 218.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 62761933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).