1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole

C16H17N3O3 — CID 18679695

IUPAC1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole
SMILESCCn1cnc(C2=CCCc3c2ccc(OC)c3[N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O3/c1-3-18-9-14(17-10-18)12-5-4-6-13-11(12)7-8-15(22-2)16(13)19(20)21/h5,7-10H,3-4,6H2,1-2H3
InChIKeyHMPCFBBFELEUAW-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.20
Rot. Bonds4

About 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole

1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole (PubChem CID 18679695) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole.

Molecular Properties

Compound Name1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole
PubChem CID18679695
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole
SMILESCCn1cnc(C2=CCCc3c2ccc(OC)c3[N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O3/c1-3-18-9-14(17-10-18)12-5-4-6-13-11(12)7-8-15(22-2)16(13)19(20)21/h5,7-10H,3-4,6H2,1-2H3
InChIKeyHMPCFBBFELEUAW-UHFFFAOYSA-N
XLogP3.20
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.20
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-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole?
The IUPAC name of 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole (CID 18679695) is 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole.
What is the SMILES notation for 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole?
The canonical SMILES for 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole is CCn1cnc(C2=CCCc3c2ccc(OC)c3[N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole?
The InChIKey is HMPCFBBFELEUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-18-9-14(17-10-18)12-5-4-6-13-11(12)7-8-15(22-2)16(13)19(20)21/h5,7-10H,3-4,6H2,1-2H3.
What are the key properties of 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole?
1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole has a molecular weight of 299.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole is sourced from PubChem (CID 18679695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).