1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole

C11H10N4O5 — CID 1424792

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
SMILESCOc1ccc(Cn2cnc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O5/c1-20-10-3-2-8(4-9(10)14(16)17)5-13-6-11(12-7-13)15(18)19/h2-4,6-7H,5H2,1H3
InChIKeyFLDSTPMDUIIEGH-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.76
Rot. Bonds5

About 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole

1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole (PubChem CID 1424792) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
PubChem CID1424792
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
SMILESCOc1ccc(Cn2cnc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O5/c1-20-10-3-2-8(4-9(10)14(16)17)5-13-6-11(12-7-13)15(18)19/h2-4,6-7H,5H2,1H3
InChIKeyFLDSTPMDUIIEGH-UHFFFAOYSA-N
XLogP1.76
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
6-chloro-3-[(4-methoxy-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582118
4-(chloromethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 43648184
4-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
CID 62464555
1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole
CID 86306096
4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 59103037
1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
CID 116624304
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
1-(3,4-dimethoxyphenyl)-4-nitroimidazole
CID 53231877
4-[(4-nitroimidazol-1-yl)methyl]benzohydrazide
CID 63578461
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole (CID 1424792) is 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole is COc1ccc(Cn2cnc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole?
The InChIKey is FLDSTPMDUIIEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5/c1-20-10-3-2-8(4-9(10)14(16)17)5-13-6-11(12-7-13)15(18)19/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole?
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole has a molecular weight of 278.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole is sourced from PubChem (CID 1424792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).