1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine

C9H11BrClN5 — CID 21161533

IUPAC1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H11BrClN5/c1-16(9(14)15-8(12)13)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H5,12,13,14,15)
InChIKeyXXFPGAMMOUVXIQ-UHFFFAOYSA-N
MW304.58 g/mol
LogP1.75
Rot. Bonds1

About 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine

1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 21161533) has the molecular formula C9H11BrClN5 and a molecular weight of 304.58 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
PubChem CID21161533
Molecular FormulaC9H11BrClN5
Molecular Weight304.58 g/mol
Exact Mass302.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H11BrClN5/c1-16(9(14)15-8(12)13)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H5,12,13,14,15)
InChIKeyXXFPGAMMOUVXIQ-UHFFFAOYSA-N
XLogP1.75
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.58
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine (CID 21161533) is 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is XXFPGAMMOUVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN5/c1-16(9(14)15-8(12)13)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H5,12,13,14,15).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 304.58 g/mol, XLogP of 1.75, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 21161533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).