2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

C15H18N4O2 — CID 10469230

IUPAC2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESNC(N)=NC(=O)CC1c2ccccc2C(=O)N1CC1CC1
InChIInChI=1S/C15H18N4O2/c16-15(17)18-13(20)7-12-10-3-1-2-4-11(10)14(21)19(12)8-9-5-6-9/h1-4,9,12H,5-8H2,(H4,16,17,18,20)
InChIKeyQRJBIYOIRJRIBT-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.78
Rot. Bonds4

About 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide

2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (PubChem CID 10469230) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
PubChem CID10469230
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
SMILESNC(N)=NC(=O)CC1c2ccccc2C(=O)N1CC1CC1
InChIInChI=1S/C15H18N4O2/c16-15(17)18-13(20)7-12-10-3-1-2-4-11(10)14(21)19(12)8-9-5-6-9/h1-4,9,12H,5-8H2,(H4,16,17,18,20)
InChIKeyQRJBIYOIRJRIBT-UHFFFAOYSA-N
XLogP0.78
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.78
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 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The IUPAC name of 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide (CID 10469230) is 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide.
What is the SMILES notation for 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The canonical SMILES for 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is NC(N)=NC(=O)CC1c2ccccc2C(=O)N1CC1CC1.
What is the InChIKey of 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
The InChIKey is QRJBIYOIRJRIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-15(17)18-13(20)7-12-10-3-1-2-4-11(10)14(21)19(12)8-9-5-6-9/h1-4,9,12H,5-8H2,(H4,16,17,18,20).
What are the key properties of 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide?
2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide has a molecular weight of 286.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide is sourced from PubChem (CID 10469230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).