1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione

C13H15N3O3 — CID 59908614

IUPAC1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione
SMILESNN[C@@H](O)CCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H15N3O3/c14-15-11(17)6-3-9-1-4-10(5-2-9)16-12(18)7-8-13(16)19/h1-2,4-5,7-8,11,15,17H,3,6,14H2/t11-/m0/s1
InChIKeyYSKCPAWKZGIEJA-NSHDSACASA-N
MW261.28 g/mol
LogP-0.17
Rot. Bonds5

About 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione

1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione (PubChem CID 59908614) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione
PubChem CID59908614
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione
SMILESNN[C@@H](O)CCc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H15N3O3/c14-15-11(17)6-3-9-1-4-10(5-2-9)16-12(18)7-8-13(16)19/h1-2,4-5,7-8,11,15,17H,3,6,14H2/t11-/m0/s1
InChIKeyYSKCPAWKZGIEJA-NSHDSACASA-N
XLogP-0.17
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione (CID 59908614) is 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione is NN[C@@H](O)CCc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione?
The InChIKey is YSKCPAWKZGIEJA-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3/c14-15-11(17)6-3-9-1-4-10(5-2-9)16-12(18)7-8-13(16)19/h1-2,4-5,7-8,11,15,17H,3,6,14H2/t11-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione?
1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione has a molecular weight of 261.28 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-hydrazinyl-3-hydroxypropyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 59908614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).