1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde

C12H11N3O4 — CID 55048656

IUPAC1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1ccnc1C=O
InChIInChI=1S/C12H11N3O4/c1-19-11-3-2-10(15(17)18)6-9(11)7-14-5-4-13-12(14)8-16/h2-6,8H,7H2,1H3
InChIKeyMABSFHJCVXFGDJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.66
Rot. Bonds5

About 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde

1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde (PubChem CID 55048656) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
PubChem CID55048656
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1ccnc1C=O
InChIInChI=1S/C12H11N3O4/c1-19-11-3-2-10(15(17)18)6-9(11)7-14-5-4-13-12(14)8-16/h2-6,8H,7H2,1H3
InChIKeyMABSFHJCVXFGDJ-UHFFFAOYSA-N
XLogP1.66
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 60734739
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
1-[1-[(2-methoxy-5-nitrophenyl)methyl]pyrrol-2-yl]propan-2-amine
CID 66406687
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine
CID 21438610
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
CID 62208317
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955368

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde (CID 55048656) is 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde is COc1ccc([N+](=O)[O-])cc1Cn1ccnc1C=O.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde?
The InChIKey is MABSFHJCVXFGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-11-3-2-10(15(17)18)6-9(11)7-14-5-4-13-12(14)8-16/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde?
1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde has a molecular weight of 261.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 55048656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).