ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H18BrN3O3 — CID 2134051

IUPACethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C17H18BrN3O3/c1-4-24-17(23)14-10(2)15(20-11(14)3)16(22)21-19-9-12-5-7-13(18)8-6-12/h5-9,20H,4H2,1-3H3,(H,21,22)
InChIKeySGCLBCAAGJECMI-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.33
Rot. Bonds5

About ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2134051) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2134051
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Nameethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C17H18BrN3O3/c1-4-24-17(23)14-10(2)15(20-11(14)3)16(22)21-19-9-12-5-7-13(18)8-6-12/h5-9,20H,4H2,1-3H3,(H,21,22)
InChIKeySGCLBCAAGJECMI-UHFFFAOYSA-N
XLogP3.33
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2134051) is ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SGCLBCAAGJECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-4-24-17(23)14-10(2)15(20-11(14)3)16(22)21-19-9-12-5-7-13(18)8-6-12/h5-9,20H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2134051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).