methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate

C14H12BrN3O3 — CID 134947691

IUPACmethyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(N)=O)n(/N=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrN3O3/c1-21-14(20)10-6-12(13(16)19)18(8-10)17-7-9-2-4-11(15)5-3-9/h2-8H,1H3,(H2,16,19)/b17-7+
InChIKeyLTFXECDZAMDGMW-REZTVBANSA-N
MW350.17 g/mol
LogP2.02
Rot. Bonds4

About methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate

methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate (PubChem CID 134947691) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate
PubChem CID134947691
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Namemethyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(N)=O)n(/N=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrN3O3/c1-21-14(20)10-6-12(13(16)19)18(8-10)17-7-9-2-4-11(15)5-3-9/h2-8H,1H3,(H2,16,19)/b17-7+
InChIKeyLTFXECDZAMDGMW-REZTVBANSA-N
XLogP2.02
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-{N'-[(1Z)-(4-bromophenyl)methylidene]hydrazinecarbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6893523
Methyl 5-(4-bromo-2-fluorobenzoyl)-1-propylpyrrole-3-carboxylate
CID 58359363
methyl 5-carbamoyl-1-(2,2-difluoro-2-(4-fluorophenyl)acetamido)-1H-pyrrole-3-carboxylate
CID 66984966
4-Bromo-1-[(4-trifluoromethyl-benzylidene)-amino]-1H-pyrrole-2-carboxylic acid methyl ester
CID 67232144
methyl 4-bromo-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]pyrrole-2-carboxylate
CID 87317933
1-(4-bromo-benzoylamino)-4-fluoro-1H-pyrrole-2-carboxylic acid ethyl ester
CID 90010275
methyl 2-(2-fluorophenyl)-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 165136083
ethyl 5-[[(Z)-(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5639674
methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 134947790
Methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
CID 60954679
Methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-5-fluorobenzoate
CID 60954942
ethyl 5-[[(4-bromophenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2134051

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate (CID 134947691) is methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate is COC(=O)c1cc(C(N)=O)n(/N=C/c2ccc(Br)cc2)c1.
What is the InChIKey of methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate?
The InChIKey is LTFXECDZAMDGMW-REZTVBANSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-21-14(20)10-6-12(13(16)19)18(8-10)17-7-9-2-4-11(15)5-3-9/h2-8H,1H3,(H2,16,19)/b17-7+.
What are the key properties of methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate?
methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate has a molecular weight of 350.17 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-(4-bromophenyl)methylideneamino]-5-carbamoylpyrrole-3-carboxylate is sourced from PubChem (CID 134947691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).