1-chloro-3-(diaminomethylidene)-1-phenylguanidine

C8H10ClN5 — CID 54064404

IUPAC1-chloro-3-(diaminomethylidene)-1-phenylguanidine
SMILES[H]/N=C(\N=C(N)N)N(Cl)c1ccccc1
InChIInChI=1S/C8H10ClN5/c9-14(8(12)13-7(10)11)6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13)
InChIKeyMBXZPFLUPOKREA-UHFFFAOYSA-N
MW211.66 g/mol
LogP0.85
Rot. Bonds1

About 1-chloro-3-(diaminomethylidene)-1-phenylguanidine

1-chloro-3-(diaminomethylidene)-1-phenylguanidine (PubChem CID 54064404) has the molecular formula C8H10ClN5 and a molecular weight of 211.66 g/mol. Its IUPAC name is 1-chloro-3-(diaminomethylidene)-1-phenylguanidine.

Molecular Properties

Compound Name1-chloro-3-(diaminomethylidene)-1-phenylguanidine
PubChem CID54064404
Molecular FormulaC8H10ClN5
Molecular Weight211.66 g/mol
Exact Mass211.06
IUPAC Name1-chloro-3-(diaminomethylidene)-1-phenylguanidine
SMILES[H]/N=C(\N=C(N)N)N(Cl)c1ccccc1
InChIInChI=1S/C8H10ClN5/c9-14(8(12)13-7(10)11)6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13)
InChIKeyMBXZPFLUPOKREA-UHFFFAOYSA-N
XLogP0.85
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.66
LogP ≤ 50.85
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(diaminomethylidene)-1-phenylguanidine?
The IUPAC name of 1-chloro-3-(diaminomethylidene)-1-phenylguanidine (CID 54064404) is 1-chloro-3-(diaminomethylidene)-1-phenylguanidine.
What is the SMILES notation for 1-chloro-3-(diaminomethylidene)-1-phenylguanidine?
The canonical SMILES for 1-chloro-3-(diaminomethylidene)-1-phenylguanidine is [H]/N=C(\N=C(N)N)N(Cl)c1ccccc1.
What is the InChIKey of 1-chloro-3-(diaminomethylidene)-1-phenylguanidine?
The InChIKey is MBXZPFLUPOKREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5/c9-14(8(12)13-7(10)11)6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13).
What are the key properties of 1-chloro-3-(diaminomethylidene)-1-phenylguanidine?
1-chloro-3-(diaminomethylidene)-1-phenylguanidine has a molecular weight of 211.66 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(diaminomethylidene)-1-phenylguanidine is sourced from PubChem (CID 54064404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).