1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile

C15H15N3O2 — CID 63303747

IUPAC1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2C(=O)c3ccncc3C2=O)CCCCCC1
InChIInChI=1S/C15H15N3O2/c16-10-15(6-3-1-2-4-7-15)18-13(19)11-5-8-17-9-12(11)14(18)20/h5,8-9H,1-4,6-7H2
InChIKeySDKCWIVDBWGJLZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.29
Rot. Bonds1

About 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile

1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile (PubChem CID 63303747) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
PubChem CID63303747
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2C(=O)c3ccncc3C2=O)CCCCCC1
InChIInChI=1S/C15H15N3O2/c16-10-15(6-3-1-2-4-7-15)18-13(19)11-5-8-17-9-12(11)14(18)20/h5,8-9H,1-4,6-7H2
InChIKeySDKCWIVDBWGJLZ-UHFFFAOYSA-N
XLogP2.29
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile (CID 63303747) is 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile is N#CC1(N2C(=O)c3ccncc3C2=O)CCCCCC1.
What is the InChIKey of 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile?
The InChIKey is SDKCWIVDBWGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-10-15(6-3-1-2-4-7-15)18-13(19)11-5-8-17-9-12(11)14(18)20/h5,8-9H,1-4,6-7H2.
What are the key properties of 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile?
1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 63303747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).