ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate

C14H15BrN2O2 — CID 169089668

IUPACethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1Br
InChIInChI=1S/C14H15BrN2O2/c1-2-19-14(18)13-12(7-8-16-13)17-9-10-5-3-4-6-11(10)15/h3-8,16-17H,2,9H2,1H3
InChIKeyQBCVAOFXCKJSAX-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 169089668) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
PubChem CID169089668
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Nameethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1Br
InChIInChI=1S/C14H15BrN2O2/c1-2-19-14(18)13-12(7-8-16-13)17-9-10-5-3-4-6-11(10)15/h3-8,16-17H,2,9H2,1H3
InChIKeyQBCVAOFXCKJSAX-UHFFFAOYSA-N
XLogP3.57
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898732
ethyl 3-[(2-methoxy-2-methylpropyl)amino]-1H-pyrrole-2-carboxylate
CID 67068506
ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
CID 170959676
ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898752
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-1H-pyrrole-2-carboxylate
CID 67052946
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate
CID 166517032
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate (CID 169089668) is ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccccc1Br.
What is the InChIKey of ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is QBCVAOFXCKJSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-2-19-14(18)13-12(7-8-16-13)17-9-10-5-3-4-6-11(10)15/h3-8,16-17H,2,9H2,1H3.
What are the key properties of ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 323.19 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 169089668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).