N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide

C12H13N3O3 — CID 18319640

IUPACN-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESNC(N)=NC(=O)C1=Cc2cccc(O)c2OCC1
InChIInChI=1S/C12H13N3O3/c13-12(14)15-11(17)8-4-5-18-10-7(6-8)2-1-3-9(10)16/h1-3,6,16H,4-5H2,(H4,13,14,15,17)
InChIKeyFNLVDMZYJVMFIQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.36
Rot. Bonds1

About N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide

N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 18319640) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID18319640
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESNC(N)=NC(=O)C1=Cc2cccc(O)c2OCC1
InChIInChI=1S/C12H13N3O3/c13-12(14)15-11(17)8-4-5-18-10-7(6-8)2-1-3-9(10)16/h1-3,6,16H,4-5H2,(H4,13,14,15,17)
InChIKeyFNLVDMZYJVMFIQ-UHFFFAOYSA-N
XLogP0.36
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 18319640) is N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide is NC(N)=NC(=O)C1=Cc2cccc(O)c2OCC1.
What is the InChIKey of N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is FNLVDMZYJVMFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-12(14)15-11(17)8-4-5-18-10-7(6-8)2-1-3-9(10)16/h1-3,6,16H,4-5H2,(H4,13,14,15,17).
What are the key properties of N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 247.25 g/mol, XLogP of 0.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 18319640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).