(12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile

C18H13N3 — CID 139181091

IUPAC(12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile
SMILESN#CC1(C#N)CCN2c3ccccc3-c3ccccc3[C@@H]21
InChIInChI=1S/C18H13N3/c19-11-18(12-20)9-10-21-16-8-4-3-6-14(16)13-5-1-2-7-15(13)17(18)21/h1-8,17H,9-10H2/t17-/m1/s1
InChIKeySHZNMTOZCMZJQJ-QGZVFWFLSA-N
MW271.32 g/mol
LogP3.65
Rot. Bonds

About (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile

(12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile (PubChem CID 139181091) has the molecular formula C18H13N3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile.

Molecular Properties

Compound Name(12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile
PubChem CID139181091
Molecular FormulaC18H13N3
Molecular Weight271.32 g/mol
Exact Mass271.11
IUPAC Name(12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile
SMILESN#CC1(C#N)CCN2c3ccccc3-c3ccccc3[C@@H]21
InChIInChI=1S/C18H13N3/c19-11-18(12-20)9-10-21-16-8-4-3-6-14(16)13-5-1-2-7-15(13)17(18)21/h1-8,17H,9-10H2/t17-/m1/s1
InChIKeySHZNMTOZCMZJQJ-QGZVFWFLSA-N
XLogP3.65
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile?
The IUPAC name of (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile (CID 139181091) is (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile.
What is the SMILES notation for (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile?
The canonical SMILES for (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile is N#CC1(C#N)CCN2c3ccccc3-c3ccccc3[C@@H]21.
What is the InChIKey of (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile?
The InChIKey is SHZNMTOZCMZJQJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13N3/c19-11-18(12-20)9-10-21-16-8-4-3-6-14(16)13-5-1-2-7-15(13)17(18)21/h1-8,17H,9-10H2/t17-/m1/s1.
What are the key properties of (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile?
(12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12bR)-3,12b-dihydro-2H-pyrrolo[1,2-f]phenanthridine-1,1-dicarbonitrile is sourced from PubChem (CID 139181091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).