(3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile

C12H9N5 — CID 16958301

IUPAC(3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile
SMILESCN1C=CC=C/C1=C(\C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C12H9N5/c1-17-5-3-2-4-11(17)10(8-15)12(16)9(6-13)7-14/h2-5H,16H2,1H3/b11-10-
InChIKeyDNTDTVOSBNUDFU-KHPPLWFESA-N
MW223.24 g/mol
LogP1.04
Rot. Bonds1

About (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile

(3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile (PubChem CID 16958301) has the molecular formula C12H9N5 and a molecular weight of 223.24 g/mol. Its IUPAC name is (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile
PubChem CID16958301
Molecular FormulaC12H9N5
Molecular Weight223.24 g/mol
Exact Mass223.09
IUPAC Name(3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile
SMILESCN1C=CC=C/C1=C(\C#N)C(N)=C(C#N)C#N
InChIInChI=1S/C12H9N5/c1-17-5-3-2-4-11(17)10(8-15)12(16)9(6-13)7-14/h2-5H,16H2,1H3/b11-10-
InChIKeyDNTDTVOSBNUDFU-KHPPLWFESA-N
XLogP1.04
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile (CID 16958301) is (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile is CN1C=CC=C/C1=C(\C#N)C(N)=C(C#N)C#N.
What is the InChIKey of (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile?
The InChIKey is DNTDTVOSBNUDFU-KHPPLWFESA-N. The full InChI is InChI=1S/C12H9N5/c1-17-5-3-2-4-11(17)10(8-15)12(16)9(6-13)7-14/h2-5H,16H2,1H3/b11-10-.
What are the key properties of (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile?
(3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile has a molecular weight of 223.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-3-(1-methyl-2-pyridinylidene)prop-1-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 16958301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).