2-methylbutanoic acid;perylene-3,10-dicarbonitrile

C27H20N2O2 — CID 159353664

IUPAC2-methylbutanoic acid;perylene-3,10-dicarbonitrile
SMILESCCC(C)C(=O)O.N#Cc1ccc2c3ccc(C#N)c4cccc(c5cccc1c52)c43
InChIInChI=1S/C22H10N2.C5H10O2/c23-11-13-7-9-19-20-10-8-14(12-24)16-4-2-6-18(22(16)20)17-5-1-3-15(13)21(17)19;1-3-4(2)5(6)7/h1-10H;4H,3H2,1-2H3,(H,6,7)
InChIKeyLHQKJLOSCWJBFR-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.60
Rot. Bonds2

About 2-methylbutanoic acid;perylene-3,10-dicarbonitrile

2-methylbutanoic acid;perylene-3,10-dicarbonitrile (PubChem CID 159353664) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-methylbutanoic acid;perylene-3,10-dicarbonitrile.

Molecular Properties

Compound Name2-methylbutanoic acid;perylene-3,10-dicarbonitrile
PubChem CID159353664
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name2-methylbutanoic acid;perylene-3,10-dicarbonitrile
SMILESCCC(C)C(=O)O.N#Cc1ccc2c3ccc(C#N)c4cccc(c5cccc1c52)c43
InChIInChI=1S/C22H10N2.C5H10O2/c23-11-13-7-9-19-20-10-8-14(12-24)16-4-2-6-18(22(16)20)17-5-1-3-15(13)21(17)19;1-3-4(2)5(6)7/h1-10H;4H,3H2,1-2H3,(H,6,7)
InChIKeyLHQKJLOSCWJBFR-UHFFFAOYSA-N
XLogP6.60
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.60
H-Bond Donors ≤ 51
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

4-(4,9-dicyanoperylen-3-yl)butanoic acid
CID 155195590
carbamoylurea;perylene-3-carbonitrile
CID 87962233
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
2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid
CID 152622907
1-(3-methyl-2-oxopentyl)indole-4-carbonitrile
CID 107918780
3,10-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene-19-carbonitrile
CID 20749544
22-methyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8-carbonitrile
CID 123593902
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoic acid;perylene-3,10-dicarbonitrile?
The IUPAC name of 2-methylbutanoic acid;perylene-3,10-dicarbonitrile (CID 159353664) is 2-methylbutanoic acid;perylene-3,10-dicarbonitrile.
What is the SMILES notation for 2-methylbutanoic acid;perylene-3,10-dicarbonitrile?
The canonical SMILES for 2-methylbutanoic acid;perylene-3,10-dicarbonitrile is CCC(C)C(=O)O.N#Cc1ccc2c3ccc(C#N)c4cccc(c5cccc1c52)c43.
What is the InChIKey of 2-methylbutanoic acid;perylene-3,10-dicarbonitrile?
The InChIKey is LHQKJLOSCWJBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N2.C5H10O2/c23-11-13-7-9-19-20-10-8-14(12-24)16-4-2-6-18(22(16)20)17-5-1-3-15(13)21(17)19;1-3-4(2)5(6)7/h1-10H;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-methylbutanoic acid;perylene-3,10-dicarbonitrile?
2-methylbutanoic acid;perylene-3,10-dicarbonitrile has a molecular weight of 404.47 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoic acid;perylene-3,10-dicarbonitrile is sourced from PubChem (CID 159353664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).