2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine

C9H17N3O2 — CID 59069963

IUPAC2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine
SMILESCC(=O)C(=O)[C@@H](C)CCCN=C(N)N
InChIInChI=1S/C9H17N3O2/c1-6(8(14)7(2)13)4-3-5-12-9(10)11/h6H,3-5H2,1-2H3,(H4,10,11,12)/t6-/m0/s1
InChIKeyBCQSLNRBIZVUJK-LURJTMIESA-N
MW199.25 g/mol
LogP-0.17
Rot. Bonds6

About 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine

2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine (PubChem CID 59069963) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine
PubChem CID59069963
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine
SMILESCC(=O)C(=O)[C@@H](C)CCCN=C(N)N
InChIInChI=1S/C9H17N3O2/c1-6(8(14)7(2)13)4-3-5-12-9(10)11/h6H,3-5H2,1-2H3,(H4,10,11,12)/t6-/m0/s1
InChIKeyBCQSLNRBIZVUJK-LURJTMIESA-N
XLogP-0.17
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine?
The IUPAC name of 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine (CID 59069963) is 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine?
The canonical SMILES for 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine is CC(=O)C(=O)[C@@H](C)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine?
The InChIKey is BCQSLNRBIZVUJK-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6(8(14)7(2)13)4-3-5-12-9(10)11/h6H,3-5H2,1-2H3,(H4,10,11,12)/t6-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine?
2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine has a molecular weight of 199.25 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine is sourced from PubChem (CID 59069963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).