1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole

C16H17N5O2 — CID 914449

IUPAC1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole
SMILESCc1cc(Cn2ccnc2)c(C)c([N+](=O)[O-])c1Cn1ccnc1
InChIInChI=1S/C16H17N5O2/c1-12-7-14(8-19-5-3-17-10-19)13(2)16(21(22)23)15(12)9-20-6-4-18-11-20/h3-7,10-11H,8-9H2,1-2H3
InChIKeyDLENMQKOYIQQQV-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.70
Rot. Bonds5

About 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole

1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole (PubChem CID 914449) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole
PubChem CID914449
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole
SMILESCc1cc(Cn2ccnc2)c(C)c([N+](=O)[O-])c1Cn1ccnc1
InChIInChI=1S/C16H17N5O2/c1-12-7-14(8-19-5-3-17-10-19)13(2)16(21(22)23)15(12)9-20-6-4-18-11-20/h3-7,10-11H,8-9H2,1-2H3
InChIKeyDLENMQKOYIQQQV-UHFFFAOYSA-N
XLogP2.70
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole (CID 914449) is 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole is Cc1cc(Cn2ccnc2)c(C)c([N+](=O)[O-])c1Cn1ccnc1.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole?
The InChIKey is DLENMQKOYIQQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-12-7-14(8-19-5-3-17-10-19)13(2)16(21(22)23)15(12)9-20-6-4-18-11-20/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole?
1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole has a molecular weight of 311.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(imidazol-1-ylmethyl)-2,5-dimethyl-3-nitrophenyl]methyl]imidazole is sourced from PubChem (CID 914449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).