2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile

C16H14N2O3 — CID 100907894

IUPAC2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile
SMILESN#CC[C@@H]1CC=C[C@@H]2c3cc4c(cc3C(=O)N[C@H]12)OCO4
InChIInChI=1S/C16H14N2O3/c17-5-4-9-2-1-3-10-11-6-13-14(21-8-20-13)7-12(11)16(19)18-15(9)10/h1,3,6-7,9-10,15H,2,4,8H2,(H,18,19)/t9-,10+,15+/m0/s1
InChIKeyYGYBZKKRYWMXGT-FEUHOPSXSA-N
MW282.30 g/mol
LogP2.10
Rot. Bonds1

About 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile

2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile (PubChem CID 100907894) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile
PubChem CID100907894
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile
SMILESN#CC[C@@H]1CC=C[C@@H]2c3cc4c(cc3C(=O)N[C@H]12)OCO4
InChIInChI=1S/C16H14N2O3/c17-5-4-9-2-1-3-10-11-6-13-14(21-8-20-13)7-12(11)16(19)18-15(9)10/h1,3,6-7,9-10,15H,2,4,8H2,(H,18,19)/t9-,10+,15+/m0/s1
InChIKeyYGYBZKKRYWMXGT-FEUHOPSXSA-N
XLogP2.10
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,4aR,11bS)-3,4-dihydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 101486708
(1S,13R,14S,18R)-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9,19-tetraen-11-one
CID 101486706
(1S,15R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,17-tetraen-11-one
CID 25111741
(4R,4aR,11bS)-4-iodo-3,4,4a,11b-tetrahydro-[1,3]benzodioxolo[5,6-c]chromen-6-one
CID 102469070
(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde
CID 89049953
[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 56951274
(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one
CID 101410712
(1R,13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
CID 11624130
(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate
CID 75152173
methyl (1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylate
CID 24777968
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
(2S,3R,4S)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 118701051

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile?
The IUPAC name of 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile (CID 100907894) is 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile?
The canonical SMILES for 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile is N#CC[C@@H]1CC=C[C@@H]2c3cc4c(cc3C(=O)N[C@H]12)OCO4.
What is the InChIKey of 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile?
The InChIKey is YGYBZKKRYWMXGT-FEUHOPSXSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-5-4-9-2-1-3-10-11-6-13-14(21-8-20-13)7-12(11)16(19)18-15(9)10/h1,3,6-7,9-10,15H,2,4,8H2,(H,18,19)/t9-,10+,15+/m0/s1.
What are the key properties of 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile?
2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile has a molecular weight of 282.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,11bR)-6-oxo-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl]acetonitrile is sourced from PubChem (CID 100907894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).