methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate

C12H12N2O2 — CID 121012452

IUPACmethyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)10(11-5-3-7-14-11)8-9-4-2-6-13-9/h2-8,13-14H,1H3/b10-8+
InChIKeyPAJZPPFXOATLHP-CSKARUKUSA-N
MW216.24 g/mol
LogP2.06
Rot. Bonds3

About methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate

methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 121012452) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate
PubChem CID121012452
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C12H12N2O2/c1-16-12(15)10(11-5-3-7-14-11)8-9-4-2-6-13-9/h2-8,13-14H,1H3/b10-8+
InChIKeyPAJZPPFXOATLHP-CSKARUKUSA-N
XLogP2.06
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-3-oxo-2-(1H-pyrrol-2-ylmethylidene)butanoate
CID 15065252
methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate
CID 42638540
methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate
CID 101426555
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237
N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 18712343
2-(1H-pyrrol-2-ylmethylidene)butanoic acid
CID 70372253
methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 54117004
(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate
CID 71438284
4-methoxy-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 136742500
N-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 110445345
(E)-N-hydroxy-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 87266341

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate (CID 121012452) is methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate is COC(=O)/C(=C/c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is PAJZPPFXOATLHP-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-12(15)10(11-5-3-7-14-11)8-9-4-2-6-13-9/h2-8,13-14H,1H3/b10-8+.
What are the key properties of methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate?
methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-bis(1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 121012452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).