methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate

C15H12N4O2 — CID 107788431

IUPACmethyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C#N)c(C#N)c2)[nH]1
InChIInChI=1S/C15H12N4O2/c1-21-15(20)14-5-4-13(19-14)9-18-12-3-2-10(7-16)11(6-12)8-17/h2-6,18-19H,9H2,1H3
InChIKeyRPAVDEWWSCOIMN-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.16
Rot. Bonds4

About methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 107788431) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID107788431
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Namemethyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C#N)c(C#N)c2)[nH]1
InChIInChI=1S/C15H12N4O2/c1-21-15(20)14-5-4-13(19-14)9-18-12-3-2-10(7-16)11(6-12)8-17/h2-6,18-19H,9H2,1H3
InChIKeyRPAVDEWWSCOIMN-UHFFFAOYSA-N
XLogP2.16
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415382
methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415612
2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033
methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79407036
methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 82865353
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79407152
methyl 5-[(3,4-dicyanoanilino)methyl]furan-3-carboxylate
CID 107788621
methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406436
methyl 5-[[4-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79413140
methyl 5-[[3-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79406873
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate (CID 107788431) is methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc(C#N)c(C#N)c2)[nH]1.
What is the InChIKey of methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is RPAVDEWWSCOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-21-15(20)14-5-4-13(19-14)9-18-12-3-2-10(7-16)11(6-12)8-17/h2-6,18-19H,9H2,1H3.
What are the key properties of methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 280.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 107788431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).