1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine

C9H11ClN4O2 — CID 151780320

IUPAC1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine
SMILESCNC(=N[N+](=O)[O-])N(C)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN4O2/c1-11-9(12-14(15)16)13(2)8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,12)
InChIKeyRULNEWYCFBKAAO-UHFFFAOYSA-N
MW242.67 g/mol
LogP1.54
Rot. Bonds2

About 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine

1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine (PubChem CID 151780320) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine
PubChem CID151780320
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine
SMILESCNC(=N[N+](=O)[O-])N(C)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN4O2/c1-11-9(12-14(15)16)13(2)8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,12)
InChIKeyRULNEWYCFBKAAO-UHFFFAOYSA-N
XLogP1.54
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine?
The IUPAC name of 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine (CID 151780320) is 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine?
The canonical SMILES for 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine is CNC(=N[N+](=O)[O-])N(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine?
The InChIKey is RULNEWYCFBKAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-11-9(12-14(15)16)13(2)8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,12).
What are the key properties of 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine?
1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine has a molecular weight of 242.67 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1,3-dimethyl-2-nitroguanidine is sourced from PubChem (CID 151780320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).