5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde

C14H12Cl2N6O3 — CID 88837370

IUPAC5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1[N+](=O)[O-].Nc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C9H7Cl2N3.C5H5N3O3/c10-6-2-1-5(3-7(6)11)8-4-13-9(12)14-8;1-7-4(3-9)2-6-5(7)8(10)11/h1-4H,(H3,12,13,14);2-3H,1H3
InChIKeyPMEVIFLGORHVPO-UHFFFAOYSA-N
MW383.20 g/mol
LogP3.11
Rot. Bonds3

About 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde

5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde (PubChem CID 88837370) has the molecular formula C14H12Cl2N6O3 and a molecular weight of 383.20 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde
PubChem CID88837370
Molecular FormulaC14H12Cl2N6O3
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Name5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1[N+](=O)[O-].Nc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C9H7Cl2N3.C5H5N3O3/c10-6-2-1-5(3-7(6)11)8-4-13-9(12)14-8;1-7-4(3-9)2-6-5(7)8(10)11/h1-4H,(H3,12,13,14);2-3H,1H3
InChIKeyPMEVIFLGORHVPO-UHFFFAOYSA-N
XLogP3.11
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde (CID 88837370) is 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde is Cn1c(C=O)cnc1[N+](=O)[O-].Nc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde?
The InChIKey is PMEVIFLGORHVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3.C5H5N3O3/c10-6-2-1-5(3-7(6)11)8-4-13-9(12)14-8;1-7-4(3-9)2-6-5(7)8(10)11/h1-4H,(H3,12,13,14);2-3H,1H3.
What are the key properties of 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde?
5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde has a molecular weight of 383.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde is sourced from PubChem (CID 88837370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).