acenaphthylene-5-carboxylic acid;1H-azepine;benzene

C25H21NO2 — CID 174691465

IUPACacenaphthylene-5-carboxylic acid;1H-azepine;benzene
SMILESC1=CC=CNC=C1.O=C(O)c1ccc2c3c(cccc13)C=C2.c1ccccc1
InChIInChI=1S/C13H8O2.C6H7N.C6H6/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1/h1-7H,(H,14,15);1-7H;1-6H
InChIKeyGJMDGTWRNDSPTK-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.88
Rot. Bonds1

About acenaphthylene-5-carboxylic acid;1H-azepine;benzene

acenaphthylene-5-carboxylic acid;1H-azepine;benzene (PubChem CID 174691465) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is acenaphthylene-5-carboxylic acid;1H-azepine;benzene.

Molecular Properties

Compound Nameacenaphthylene-5-carboxylic acid;1H-azepine;benzene
PubChem CID174691465
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Nameacenaphthylene-5-carboxylic acid;1H-azepine;benzene
SMILESC1=CC=CNC=C1.O=C(O)c1ccc2c3c(cccc13)C=C2.c1ccccc1
InChIInChI=1S/C13H8O2.C6H7N.C6H6/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1/h1-7H,(H,14,15);1-7H;1-6H
InChIKeyGJMDGTWRNDSPTK-UHFFFAOYSA-N
XLogP5.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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cerium;tris(naphthalene-1,5-dicarboxylic acid)
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1H-perimidine-6-carboxylic acid
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3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
acenaphthylene-5-thiol
CID 22590265
fluoranthene-3,8-dicarboxylic acid
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4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid
CID 139984847
2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 786782
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294

Frequently Asked Questions

What is the IUPAC name of acenaphthylene-5-carboxylic acid;1H-azepine;benzene?
The IUPAC name of acenaphthylene-5-carboxylic acid;1H-azepine;benzene (CID 174691465) is acenaphthylene-5-carboxylic acid;1H-azepine;benzene.
What is the SMILES notation for acenaphthylene-5-carboxylic acid;1H-azepine;benzene?
The canonical SMILES for acenaphthylene-5-carboxylic acid;1H-azepine;benzene is C1=CC=CNC=C1.O=C(O)c1ccc2c3c(cccc13)C=C2.c1ccccc1.
What is the InChIKey of acenaphthylene-5-carboxylic acid;1H-azepine;benzene?
The InChIKey is GJMDGTWRNDSPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2.C6H7N.C6H6/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9;1-2-4-6-7-5-3-1;1-2-4-6-5-3-1/h1-7H,(H,14,15);1-7H;1-6H.
What are the key properties of acenaphthylene-5-carboxylic acid;1H-azepine;benzene?
acenaphthylene-5-carboxylic acid;1H-azepine;benzene has a molecular weight of 367.45 g/mol, XLogP of 5.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acenaphthylene-5-carboxylic acid;1H-azepine;benzene is sourced from PubChem (CID 174691465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).