methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate

C10H11NO4 — CID 169479044

IUPACmethyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C=Cc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C10H11NO4/c1-14-9(12)4-3-7-5-8(11-6-7)10(13)15-2/h3-6,11H,1-2H3
InChIKeyYICUQZGKWZCRBV-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.99
Rot. Bonds3

About methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate

methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate (PubChem CID 169479044) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
PubChem CID169479044
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namemethyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C=Cc1c[nH]c(C(=O)OC)c1
InChIInChI=1S/C10H11NO4/c1-14-9(12)4-3-7-5-8(11-6-7)10(13)15-2/h3-6,11H,1-2H3
InChIKeyYICUQZGKWZCRBV-UHFFFAOYSA-N
XLogP0.99
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169457274
4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 169480175
methyl 4-(aminomethyl)-1H-pyrrole-2-carboxylate
CID 54354997
ethyl 4-(2-cyanoethenyl)-1H-pyrrole-2-carboxylate
CID 169484609
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-(3-formyl-1H-indol-6-yl)prop-2-enoate
CID 86162706

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate (CID 169479044) is methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate is COC(=O)C=Cc1c[nH]c(C(=O)OC)c1.
What is the InChIKey of methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate?
The InChIKey is YICUQZGKWZCRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-14-9(12)4-3-7-5-8(11-6-7)10(13)15-2/h3-6,11H,1-2H3.
What are the key properties of methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate?
methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate has a molecular weight of 209.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 169479044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).