5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one

C12H14N4O3 — CID 62380988

IUPAC5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc([N+](=O)[O-])c(NC3CCNC3)cc2N1
InChIInChI=1S/C12H14N4O3/c17-12-4-7-3-11(16(18)19)10(5-9(7)15-12)14-8-1-2-13-6-8/h3,5,8,13-14H,1-2,4,6H2,(H,15,17)
InChIKeyGHYACKCOYDMUHS-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.86
Rot. Bonds3

About 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one

5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one (PubChem CID 62380988) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one
PubChem CID62380988
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc([N+](=O)[O-])c(NC3CCNC3)cc2N1
InChIInChI=1S/C12H14N4O3/c17-12-4-7-3-11(16(18)19)10(5-9(7)15-12)14-8-1-2-13-6-8/h3,5,8,13-14H,1-2,4,6H2,(H,15,17)
InChIKeyGHYACKCOYDMUHS-UHFFFAOYSA-N
XLogP0.86
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one (CID 62380988) is 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one is O=C1Cc2cc([N+](=O)[O-])c(NC3CCNC3)cc2N1.
What is the InChIKey of 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one?
The InChIKey is GHYACKCOYDMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-12-4-7-3-11(16(18)19)10(5-9(7)15-12)14-8-1-2-13-6-8/h3,5,8,13-14H,1-2,4,6H2,(H,15,17).
What are the key properties of 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one?
5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one has a molecular weight of 262.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(pyrrolidin-3-ylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 62380988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).