methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate

C18H14N2O2 — CID 2764499

IUPACmethyl 3-amino-1-cyano-1-phenylindene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1
InChIInChI=1S/C18H14N2O2/c1-22-17(21)15-16(20)13-9-5-6-10-14(13)18(15,11-19)12-7-3-2-4-8-12/h2-10H,20H2,1H3
InChIKeyKFLDWHRPRZSDAU-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.35
Rot. Bonds2

About methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate

methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate (PubChem CID 2764499) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-cyano-1-phenylindene-2-carboxylate
PubChem CID2764499
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Namemethyl 3-amino-1-cyano-1-phenylindene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1
InChIInChI=1S/C18H14N2O2/c1-22-17(21)15-16(20)13-9-5-6-10-14(13)18(15,11-19)12-7-3-2-4-8-12/h2-10H,20H2,1H3
InChIKeyKFLDWHRPRZSDAU-UHFFFAOYSA-N
XLogP2.35
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate?
The IUPAC name of methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate (CID 2764499) is methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate is COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1.
What is the InChIKey of methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate?
The InChIKey is KFLDWHRPRZSDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-22-17(21)15-16(20)13-9-5-6-10-14(13)18(15,11-19)12-7-3-2-4-8-12/h2-10H,20H2,1H3.
What are the key properties of methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate?
methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-cyano-1-phenylindene-2-carboxylate is sourced from PubChem (CID 2764499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).