2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid

C25H16N2O3 — CID 152622907

IUPAC2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid
SMILESN#Cc1ccc2c3cccc4cc(CC(=O)O)c(CC(N)=O)c(c5cccc1c25)c43
InChIInChI=1S/C25H16N2O3/c26-12-14-7-8-18-17-5-1-3-13-9-15(10-22(29)30)20(11-21(27)28)25(23(13)17)19-6-2-4-16(14)24(18)19/h1-9H,10-11H2,(H2,27,28)(H,29,30)
InChIKeyZBXCOALNCFXLTB-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.26
Rot. Bonds4

About 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid

2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid (PubChem CID 152622907) has the molecular formula C25H16N2O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid
PubChem CID152622907
Molecular FormulaC25H16N2O3
Molecular Weight392.41 g/mol
Exact Mass392.12
IUPAC Name2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid
SMILESN#Cc1ccc2c3cccc4cc(CC(=O)O)c(CC(N)=O)c(c5cccc1c25)c43
InChIInChI=1S/C25H16N2O3/c26-12-14-7-8-18-17-5-1-3-13-9-15(10-22(29)30)20(11-21(27)28)25(23(13)17)19-6-2-4-16(14)24(18)19/h1-9H,10-11H2,(H2,27,28)(H,29,30)
InChIKeyZBXCOALNCFXLTB-UHFFFAOYSA-N
XLogP4.26
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

carbamoylurea;perylene-3-carbonitrile
CID 87962233
4-(4,9-dicyanoperylen-3-yl)butanoic acid
CID 155195590
2-methylbutanoic acid;perylene-3,10-dicarbonitrile
CID 159353664
5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile
CID 164933346
2-perylen-1-ylacetic acid
CID 161167078
naphthalene-1-carbonitrile;naphthalene-1-carboxamide
CID 158583928
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
CID 102099148
15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile
CID 58729225
carbamic acid;perylene
CID 22363514
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
3-perylen-3-ylpropanamide
CID 149172575

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid (CID 152622907) is 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid is N#Cc1ccc2c3cccc4cc(CC(=O)O)c(CC(N)=O)c(c5cccc1c25)c43.
What is the InChIKey of 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid?
The InChIKey is ZBXCOALNCFXLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O3/c26-12-14-7-8-18-17-5-1-3-13-9-15(10-22(29)30)20(11-21(27)28)25(23(13)17)19-6-2-4-16(14)24(18)19/h1-9H,10-11H2,(H2,27,28)(H,29,30).
What are the key properties of 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid?
2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid has a molecular weight of 392.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid is sourced from PubChem (CID 152622907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).