2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid

C13H15N3O2 — CID 10444555

IUPAC2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid
SMILESC#CCCC(C(=O)O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C13H15N3O2/c1-2-3-4-11(12(17)18)9-5-7-10(8-6-9)16-13(14)15/h1,5-8,11H,3-4H2,(H,17,18)(H4,14,15,16)
InChIKeySGEKDTRSUDWIJR-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.17
Rot. Bonds5

About 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid

2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid (PubChem CID 10444555) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid
PubChem CID10444555
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid
SMILESC#CCCC(C(=O)O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C13H15N3O2/c1-2-3-4-11(12(17)18)9-5-7-10(8-6-9)16-13(14)15/h1,5-8,11H,3-4H2,(H,17,18)(H4,14,15,16)
InChIKeySGEKDTRSUDWIJR-UHFFFAOYSA-N
XLogP1.17
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.17
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid?
The IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid (CID 10444555) is 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid.
What is the SMILES notation for 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid?
The canonical SMILES for 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid is C#CCCC(C(=O)O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid?
The InChIKey is SGEKDTRSUDWIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-3-4-11(12(17)18)9-5-7-10(8-6-9)16-13(14)15/h1,5-8,11H,3-4H2,(H,17,18)(H4,14,15,16).
What are the key properties of 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid?
2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diaminomethylideneamino)phenyl]hex-5-ynoic acid is sourced from PubChem (CID 10444555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).