1-[(3-nitro-4-propoxyphenyl)methyl]imidazole

C13H15N3O3 — CID 2871806

IUPAC1-[(3-nitro-4-propoxyphenyl)methyl]imidazole
SMILESCCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-2-7-19-13-4-3-11(8-12(13)16(17)18)9-15-6-5-14-10-15/h3-6,8,10H,2,7,9H2,1H3
InChIKeyPOEMIFBVEVQSEZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.63
Rot. Bonds6

About 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole

1-[(3-nitro-4-propoxyphenyl)methyl]imidazole (PubChem CID 2871806) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[(3-nitro-4-propoxyphenyl)methyl]imidazole
PubChem CID2871806
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-[(3-nitro-4-propoxyphenyl)methyl]imidazole
SMILESCCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-2-7-19-13-4-3-11(8-12(13)16(17)18)9-15-6-5-14-10-15/h3-6,8,10H,2,7,9H2,1H3
InChIKeyPOEMIFBVEVQSEZ-UHFFFAOYSA-N
XLogP2.63
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole?
The IUPAC name of 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole (CID 2871806) is 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole.
What is the SMILES notation for 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole?
The canonical SMILES for 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole is CCCOc1ccc(Cn2ccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole?
The InChIKey is POEMIFBVEVQSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-7-19-13-4-3-11(8-12(13)16(17)18)9-15-6-5-14-10-15/h3-6,8,10H,2,7,9H2,1H3.
What are the key properties of 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole?
1-[(3-nitro-4-propoxyphenyl)methyl]imidazole has a molecular weight of 261.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitro-4-propoxyphenyl)methyl]imidazole is sourced from PubChem (CID 2871806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).