N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline

C12H14N4O3 — CID 65231944

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCCc2cnc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-19-12-6-9(2-3-11(12)16(17)18)14-5-4-10-7-13-8-15-10/h2-3,6-8,14H,4-5H2,1H3,(H,13,15)
InChIKeySWKFFHLWMMWFOX-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.98
Rot. Bonds6

About N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline

N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline (PubChem CID 65231944) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
PubChem CID65231944
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
SMILESCOc1cc(NCCc2cnc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-19-12-6-9(2-3-11(12)16(17)18)14-5-4-10-7-13-8-15-10/h2-3,6-8,14H,4-5H2,1H3,(H,13,15)
InChIKeySWKFFHLWMMWFOX-UHFFFAOYSA-N
XLogP1.98
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
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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Related Compounds

3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxy-4-nitroaniline
CID 133320662
3-methoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-nitroaniline
CID 63669990
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
N-[2-(1H-imidazol-5-yl)ethyl]-3-nitropyridin-4-amine
CID 65232136
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79175854
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline (CID 65231944) is N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline is COc1cc(NCCc2cnc[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline?
The InChIKey is SWKFFHLWMMWFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-12-6-9(2-3-11(12)16(17)18)14-5-4-10-7-13-8-15-10/h2-3,6-8,14H,4-5H2,1H3,(H,13,15).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline?
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline is sourced from PubChem (CID 65231944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).