N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

C22H16N4O6 — CID 108767410

IUPACN-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O
InChIInChI=1S/C22H16N4O6/c1-32-19-11-15(26(30)31)6-8-18(19)24-20(27)13-5-7-16-17(10-13)22(29)25(21(16)28)12-14-4-2-3-9-23-14/h2-11H,12H2,1H3,(H,24,27)
InChIKeyJURHUWQFWBOLRU-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.05
Rot. Bonds6

About N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 108767410) has the molecular formula C22H16N4O6 and a molecular weight of 432.39 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
PubChem CID108767410
Molecular FormulaC22H16N4O6
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC NameN-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O
InChIInChI=1S/C22H16N4O6/c1-32-19-11-15(26(30)31)6-8-18(19)24-20(27)13-5-7-16-17(10-13)22(29)25(21(16)28)12-14-4-2-3-9-23-14/h2-11H,12H2,1H3,(H,24,27)
InChIKeyJURHUWQFWBOLRU-UHFFFAOYSA-N
XLogP3.05
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-(2,6-diethylphenyl)-N-(2-methoxy-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 108767423
methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768078
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 163301099
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
CID 7308211
N-(2-methoxy-4-nitrophenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 18582736
2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 39753467
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-carboxamide
CID 19281013
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (CID 108767410) is N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is JURHUWQFWBOLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O6/c1-32-19-11-15(26(30)31)6-8-18(19)24-20(27)13-5-7-16-17(10-13)22(29)25(21(16)28)12-14-4-2-3-9-23-14/h2-11H,12H2,1H3,(H,24,27).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 432.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 108767410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).