methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate

C13H13NO2 — CID 90386552

IUPACmethyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C=CC1N
InChIInChI=1S/C13H13NO2/c1-16-13(15)12-10(7-8-11(12)14)9-5-3-2-4-6-9/h2-8,11H,14H2,1H3
InChIKeyUDPKCDGSGDIHMK-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.51
Rot. Bonds2

About methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate

methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 90386552) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate
PubChem CID90386552
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C=CC1N
InChIInChI=1S/C13H13NO2/c1-16-13(15)12-10(7-8-11(12)14)9-5-3-2-4-6-9/h2-8,11H,14H2,1H3
InChIKeyUDPKCDGSGDIHMK-UHFFFAOYSA-N
XLogP1.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 3,4-dihydroxy-5-phenylthiophene-2-carboxylate
CID 54697154
methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 11610608
methyl 4-(2-oxo-5-phenyl-1,3-dithiol-4-yl)benzoate
CID 86696092
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155
dimethyl 4-methyl-2-phenyl-4H-1,3-thiazine-5,6-dicarboxylate
CID 15891844
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
dimethyl 5-phenyl-1,2-thiazole-3,4-dicarboxylate
CID 14546399
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate (CID 90386552) is methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=C(c2ccccc2)C=CC1N.
What is the InChIKey of methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is UDPKCDGSGDIHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-13(15)12-10(7-8-11(12)14)9-5-3-2-4-6-9/h2-8,11H,14H2,1H3.
What are the key properties of methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate?
methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 90386552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).