4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide

C19H11N5O5 — CID 3315754

IUPAC4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)c3cncnc3C2=O)cc1
InChIInChI=1S/C19H11N5O5/c25-17(22-12-2-1-3-14(8-12)24(28)29)11-4-6-13(7-5-11)23-18(26)15-9-20-10-21-16(15)19(23)27/h1-10H,(H,22,25)
InChIKeyGTTRPBTYGMUNCE-UHFFFAOYSA-N
MW389.33 g/mol
LogP2.44
Rot. Bonds4

About 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide

4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide (PubChem CID 3315754) has the molecular formula C19H11N5O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide
PubChem CID3315754
Molecular FormulaC19H11N5O5
Molecular Weight389.33 g/mol
Exact Mass389.08
IUPAC Name4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)c3cncnc3C2=O)cc1
InChIInChI=1S/C19H11N5O5/c25-17(22-12-2-1-3-14(8-12)24(28)29)11-4-6-13(7-5-11)23-18(26)15-9-20-10-21-16(15)19(23)27/h1-10H,(H,22,25)
InChIKeyGTTRPBTYGMUNCE-UHFFFAOYSA-N
XLogP2.44
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.44
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-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1357507
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17016407

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide (CID 3315754) is 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(N2C(=O)c3cncnc3C2=O)cc1.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide?
The InChIKey is GTTRPBTYGMUNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N5O5/c25-17(22-12-2-1-3-14(8-12)24(28)29)11-4-6-13(7-5-11)23-18(26)15-9-20-10-21-16(15)19(23)27/h1-10H,(H,22,25).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide?
4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide has a molecular weight of 389.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 3315754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).