3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate

C15H17N3O5 — CID 139325475

IUPAC3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate
SMILESNC(N)=NCCCOC(=O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C15H17N3O5/c16-14(17)18-6-3-7-21-15(20)22-9-11-8-10-4-1-2-5-12(10)23-13(11)19/h1-2,4-5,8H,3,6-7,9H2,(H4,16,17,18)
InChIKeyACHBUANOCKKDIQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.11
Rot. Bonds6

About 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate

3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate (PubChem CID 139325475) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate.

Molecular Properties

Compound Name3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate
PubChem CID139325475
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate
SMILESNC(N)=NCCCOC(=O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C15H17N3O5/c16-14(17)18-6-3-7-21-15(20)22-9-11-8-10-4-1-2-5-12(10)23-13(11)19/h1-2,4-5,8H,3,6-7,9H2,(H4,16,17,18)
InChIKeyACHBUANOCKKDIQ-UHFFFAOYSA-N
XLogP1.11
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate?
The IUPAC name of 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate (CID 139325475) is 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate.
What is the SMILES notation for 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate?
The canonical SMILES for 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate is NC(N)=NCCCOC(=O)OCc1cc2ccccc2oc1=O.
What is the InChIKey of 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate?
The InChIKey is ACHBUANOCKKDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c16-14(17)18-6-3-7-21-15(20)22-9-11-8-10-4-1-2-5-12(10)23-13(11)19/h1-2,4-5,8H,3,6-7,9H2,(H4,16,17,18).
What are the key properties of 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate?
3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate has a molecular weight of 319.32 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)propyl (2-oxochromen-3-yl)methyl carbonate is sourced from PubChem (CID 139325475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).