5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole

C13H12ClN3O2 — CID 114239486

IUPAC5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole
SMILESCn1c(Cl)cnc1/C=C(/Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2/c1-16-12(14)9-15-13(16)8-11(17(18)19)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b11-8-
InChIKeyUKRGHSMBLQOJBT-FLIBITNWSA-N
MW277.71 g/mol
LogP2.93
Rot. Bonds4

About 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole

5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole (PubChem CID 114239486) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole.

Molecular Properties

Compound Name5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole
PubChem CID114239486
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole
SMILESCn1c(Cl)cnc1/C=C(/Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2/c1-16-12(14)9-15-13(16)8-11(17(18)19)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b11-8-
InChIKeyUKRGHSMBLQOJBT-FLIBITNWSA-N
XLogP2.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole?
The IUPAC name of 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole (CID 114239486) is 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole.
What is the SMILES notation for 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole?
The canonical SMILES for 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole is Cn1c(Cl)cnc1/C=C(/Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole?
The InChIKey is UKRGHSMBLQOJBT-FLIBITNWSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-16-12(14)9-15-13(16)8-11(17(18)19)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/b11-8-.
What are the key properties of 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole?
5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole has a molecular weight of 277.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole is sourced from PubChem (CID 114239486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).