N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline

C11H12N4O3 — CID 54976268

IUPACN-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCc2ncc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-18-8-2-3-9(10(6-8)15(16)17)14-7-11-12-4-5-13-11/h2-6,14H,7H2,1H3,(H,12,13)
InChIKeyXOOWPOQEKLJFAO-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.94
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline

N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline (PubChem CID 54976268) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
PubChem CID54976268
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCc2ncc[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-18-8-2-3-9(10(6-8)15(16)17)14-7-11-12-4-5-13-11/h2-6,14H,7H2,1H3,(H,12,13)
InChIKeyXOOWPOQEKLJFAO-UHFFFAOYSA-N
XLogP1.94
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-2-nitroaniline
CID 114449288
4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 64525971
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62197617
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
4-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline (CID 54976268) is N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline is COc1ccc(NCc2ncc[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline?
The InChIKey is XOOWPOQEKLJFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-18-8-2-3-9(10(6-8)15(16)17)14-7-11-12-4-5-13-11/h2-6,14H,7H2,1H3,(H,12,13).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline?
N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline has a molecular weight of 248.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 54976268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).