3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile

C14H12BrN3O3 — CID 168559540

IUPAC3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H12BrN3O3/c1-8-4-9(7-16)5-10(15)13(8)17-11-6-12(20)18(2-3-19)14(11)21/h4-6,17,19H,2-3H2,1H3
InChIKeyNRAPZNNMVQSUKU-UHFFFAOYSA-N
MW350.17 g/mol
LogP1.29
Rot. Bonds4

About 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile

3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile (PubChem CID 168559540) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
PubChem CID168559540
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H12BrN3O3/c1-8-4-9(7-16)5-10(15)13(8)17-11-6-12(20)18(2-3-19)14(11)21/h4-6,17,19H,2-3H2,1H3
InChIKeyNRAPZNNMVQSUKU-UHFFFAOYSA-N
XLogP1.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 51.29
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-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560248
3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
CID 168559933
[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
CID 168557873
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide
CID 168559899
3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
CID 168557094
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556225
1-(2-hydroxyethyl)-3-(methylamino)pyrrole-2,5-dione
CID 4512557
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methyl-5-(1,2,4-triazol-1-yl)benzoic acid
CID 168557985
3-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzonitrile
CID 168558838

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile?
The IUPAC name of 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile (CID 168559540) is 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile.
What is the SMILES notation for 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile?
The canonical SMILES for 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile is Cc1cc(C#N)cc(Br)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile?
The InChIKey is NRAPZNNMVQSUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-4-9(7-16)5-10(15)13(8)17-11-6-12(20)18(2-3-19)14(11)21/h4-6,17,19H,2-3H2,1H3.
What are the key properties of 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile?
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile has a molecular weight of 350.17 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile is sourced from PubChem (CID 168559540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).