4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide

C12H14ClN3O2 — CID 146028620

IUPAC4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide
SMILESNC(N)=NC(=O)C1COCC1c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c13-8-3-1-2-7(4-8)9-5-18-6-10(9)11(17)16-12(14)15/h1-4,9-10H,5-6H2,(H4,14,15,16,17)
InChIKeyQBBQNPUTUKGKSB-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.87
Rot. Bonds2

About 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide

4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide (PubChem CID 146028620) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide
PubChem CID146028620
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide
SMILESNC(N)=NC(=O)C1COCC1c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c13-8-3-1-2-7(4-8)9-5-18-6-10(9)11(17)16-12(14)15/h1-4,9-10H,5-6H2,(H4,14,15,16,17)
InChIKeyQBBQNPUTUKGKSB-UHFFFAOYSA-N
XLogP0.87
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide (CID 146028620) is 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide is NC(N)=NC(=O)C1COCC1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide?
The InChIKey is QBBQNPUTUKGKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-8-3-1-2-7(4-8)9-5-18-6-10(9)11(17)16-12(14)15/h1-4,9-10H,5-6H2,(H4,14,15,16,17).
What are the key properties of 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide?
4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide has a molecular weight of 267.72 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(diaminomethylidene)oxolane-3-carboxamide is sourced from PubChem (CID 146028620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).