N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide

C28H24N8O7 — CID 59434939

IUPACN-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(N(CC)CCN2C(=O)c3ccccc3C2=O)ccc1/N=N/c1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C28H24N8O7/c1-3-25(37)30-23-14-18(33(4-2)11-12-34-27(38)20-7-5-6-8-21(20)28(34)39)9-10-22(23)31-32-26-17(16-29)13-19(35(40)41)15-24(26)36(42)43/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,30,37)/b32-31+
InChIKeySOPQSNWTCWRRDO-QNEJGDQOSA-N
MW584.55 g/mol
LogP5.26
Rot. Bonds11

About N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide

N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide (PubChem CID 59434939) has the molecular formula C28H24N8O7 and a molecular weight of 584.55 g/mol. Its IUPAC name is N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide
PubChem CID59434939
Molecular FormulaC28H24N8O7
Molecular Weight584.55 g/mol
Exact Mass584.18
IUPAC NameN-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(N(CC)CCN2C(=O)c3ccccc3C2=O)ccc1/N=N/c1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C28H24N8O7/c1-3-25(37)30-23-14-18(33(4-2)11-12-34-27(38)20-7-5-6-8-21(20)28(34)39)9-10-22(23)31-32-26-17(16-29)13-19(35(40)41)15-24(26)36(42)43/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,30,37)/b32-31+
InChIKeySOPQSNWTCWRRDO-QNEJGDQOSA-N
XLogP5.26
TPSA204.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide?
The IUPAC name of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide (CID 59434939) is N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide.
What is the SMILES notation for N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide?
The canonical SMILES for N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide is CCC(=O)Nc1cc(N(CC)CCN2C(=O)c3ccccc3C2=O)ccc1/N=N/c1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide?
The InChIKey is SOPQSNWTCWRRDO-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H24N8O7/c1-3-25(37)30-23-14-18(33(4-2)11-12-34-27(38)20-7-5-6-8-21(20)28(34)39)9-10-22(23)31-32-26-17(16-29)13-19(35(40)41)15-24(26)36(42)43/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,30,37)/b32-31+.
What are the key properties of N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide?
N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide has a molecular weight of 584.55 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl-ethylamino]phenyl]propanamide is sourced from PubChem (CID 59434939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).