benzene-1,2-diamine;pyrrolidin-2-one

C10H15N3O — CID 163869140

IUPACbenzene-1,2-diamine;pyrrolidin-2-one
SMILESNc1ccccc1N.O=C1CCCN1
InChIInChI=1S/C6H8N2.C4H7NO/c7-5-3-1-2-4-6(5)8;6-4-2-1-3-5-4/h1-4H,7-8H2;1-3H2,(H,5,6)
InChIKeyPJGDQVUEQFQTAS-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.75
Rot. Bonds

About benzene-1,2-diamine;pyrrolidin-2-one

benzene-1,2-diamine;pyrrolidin-2-one (PubChem CID 163869140) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is benzene-1,2-diamine;pyrrolidin-2-one.

Molecular Properties

Compound Namebenzene-1,2-diamine;pyrrolidin-2-one
PubChem CID163869140
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Namebenzene-1,2-diamine;pyrrolidin-2-one
SMILESNc1ccccc1N.O=C1CCCN1
InChIInChI=1S/C6H8N2.C4H7NO/c7-5-3-1-2-4-6(5)8;6-4-2-1-3-5-4/h1-4H,7-8H2;1-3H2,(H,5,6)
InChIKeyPJGDQVUEQFQTAS-UHFFFAOYSA-N
XLogP0.75
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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pyrrolidin-2-one;hydrate
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CID 70464298
CID 70464298
ethene;pyrrolidin-2-one
CID 18949514
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CID 67853208
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CID 54451151
ethene;bis(pyrrolidin-2-one)
CID 67822125
benzene;1,1-difluoroethene;pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;pyrrolidin-2-one?
The IUPAC name of benzene-1,2-diamine;pyrrolidin-2-one (CID 163869140) is benzene-1,2-diamine;pyrrolidin-2-one.
What is the SMILES notation for benzene-1,2-diamine;pyrrolidin-2-one?
The canonical SMILES for benzene-1,2-diamine;pyrrolidin-2-one is Nc1ccccc1N.O=C1CCCN1.
What is the InChIKey of benzene-1,2-diamine;pyrrolidin-2-one?
The InChIKey is PJGDQVUEQFQTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C4H7NO/c7-5-3-1-2-4-6(5)8;6-4-2-1-3-5-4/h1-4H,7-8H2;1-3H2,(H,5,6).
What are the key properties of benzene-1,2-diamine;pyrrolidin-2-one?
benzene-1,2-diamine;pyrrolidin-2-one has a molecular weight of 193.25 g/mol, XLogP of 0.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;pyrrolidin-2-one is sourced from PubChem (CID 163869140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).