3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile

C18H12BrN3O3 — CID 164626054

IUPAC3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
SMILESCOc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIInChI=1S/C18H12BrN3O3/c1-25-14-8-11(19)5-6-13(14)15-16(18(24)22-17(15)23)21-12-4-2-3-10(7-12)9-20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyNYZXUVGUIAUXBT-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.81
Rot. Bonds4

About 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile

3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile (PubChem CID 164626054) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
PubChem CID164626054
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
SMILESCOc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIInChI=1S/C18H12BrN3O3/c1-25-14-8-11(19)5-6-13(14)15-16(18(24)22-17(15)23)21-12-4-2-3-10(7-12)9-20/h2-8H,1H3,(H2,21,22,23,24)
InChIKeyNYZXUVGUIAUXBT-UHFFFAOYSA-N
XLogP2.81
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-methoxy-5-pyridin-3-ylphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
CID 164621099
4-bromo-N-(3-cyanophenyl)-3,5-dimethoxybenzamide
CID 9083182
3-[(5-bromo-2-pyridinyl)amino]benzonitrile
CID 61375083
3-(3-chloroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 6539464
2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 20715460
3-[(6-bromo-1H-benzimidazol-2-yl)amino]benzonitrile
CID 82563444
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyanophenyl)propanamide
CID 17391982
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
3-bromo-N-(3-cyanophenyl)-5-methoxy-4-propoxybenzamide
CID 2116480
N-[6-(3-cyanoanilino)-3-pyridinyl]-3,4-dimethoxybenzamide
CID 113022770
3-[(7-chloro-1,1-dihydroxy-5-methoxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
CID 129217246
N-[6-(3-cyanoanilino)pyridazin-3-yl]-3,4-dimethoxybenzamide
CID 113051223

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile (CID 164626054) is 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile is COc1cc(Br)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O.
What is the InChIKey of 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
The InChIKey is NYZXUVGUIAUXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c1-25-14-8-11(19)5-6-13(14)15-16(18(24)22-17(15)23)21-12-4-2-3-10(7-12)9-20/h2-8H,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile?
3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile has a molecular weight of 398.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromo-2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile is sourced from PubChem (CID 164626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).