3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile

C16H8N2O — CID 143988890

IUPAC3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESCc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIInChI=1S/C16H8N2O/c1-8-5-6-10-13-9(8)3-2-4-11(13)15-14(10)12(7-17)16(19)18-15/h2-6H,1H3
InChIKeyDUQPRKUIKBGJQZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.77
Rot. Bonds

About 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile

3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile (PubChem CID 143988890) has the molecular formula C16H8N2O and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile.

Molecular Properties

Compound Name3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
PubChem CID143988890
Molecular FormulaC16H8N2O
Molecular Weight244.25 g/mol
Exact Mass244.06
IUPAC Name3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
SMILESCc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12
InChIInChI=1S/C16H8N2O/c1-8-5-6-10-13-9(8)3-2-4-11(13)15-14(10)12(7-17)16(19)18-15/h2-6H,1H3
InChIKeyDUQPRKUIKBGJQZ-UHFFFAOYSA-N
XLogP2.77
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile
CID 54582410
3-(3-Fluorobenzoyl)-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 42613624
4-(3-Fluorobenzoyl)-8-oxoacenaphthyleno[2,1-b]pyrrole-9-carbonitrile
CID 42613625
9-Isocyanoacenaphthyleno[2,1-b]pyrrol-8-one
CID 58480418
8-Methylidene-3-pentylacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 58501676
8-Oxo-3-(4-triethoxysilylbutyl)acenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 58501678
Acenaphthyleno[2,1-b]pyrrol-8-one
CID 67437408
3-Ethyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 70886518
4-[(4-Butan-2-ylphenyl)methyl]-8-oxoacenaphthyleno[2,1-b]pyrrole-9-carbonitrile
CID 89556623
3-Benzoyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 89556648
8-Oxo-3-[(4-propan-2-ylphenyl)methyl]acenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 89567931
8H-acenaphthyleno[2,1-b]pyrrole-9-carbonitrile
CID 91614796

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The IUPAC name of 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile (CID 143988890) is 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile.
What is the SMILES notation for 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The canonical SMILES for 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile is Cc1ccc2c3c(cccc13)C1=NC(=O)C(C#N)=C12.
What is the InChIKey of 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
The InChIKey is DUQPRKUIKBGJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O/c1-8-5-6-10-13-9(8)3-2-4-11(13)15-14(10)12(7-17)16(19)18-15/h2-6H,1H3.
What are the key properties of 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile?
3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile has a molecular weight of 244.25 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile is sourced from PubChem (CID 143988890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).