2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C17H15N5 — CID 652026

IUPAC2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12
InChIInChI=1S/C17H15N5/c18-8-13-11-4-1-2-5-12(11)15(14-6-3-7-22-14)17(9-19,10-20)16(13)21/h3-4,6-7,12,15,22H,1-2,5,21H2
InChIKeyMUDRVGIGKNSODE-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.61
Rot. Bonds1

About 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 652026) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID652026
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12
InChIInChI=1S/C17H15N5/c18-8-13-11-4-1-2-5-12(11)15(14-6-3-7-22-14)17(9-19,10-20)16(13)21/h3-4,6-7,12,15,22H,1-2,5,21H2
InChIKeyMUDRVGIGKNSODE-UHFFFAOYSA-N
XLogP2.61
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

2-Phenylpyrrole
CID 72898
1H-Pyrrole, 2,4-diphenyl-
CID 76761
2-tert-butyl-1H-pyrrole
CID 220945
2-(1H-pyrrol-2-ylmethylene)malononitrile
CID 2795373
4-(4-Pyridinyl)-1H-pyrrole-2-carbonitrile
CID 23390220
[3,4'-Bipyridine]-3',5'-dicarbonitrile, 1',4'-dihydro-2',6'-dimethyl-
CID 854348
4-methyl-2-phenyl-1H-pyrrole
CID 12436850
5-(2-Fluorophenyl)-1H-pyrrole-3-carbonitrile
CID 46908592
2-Methyl-3-amylpyrrole
CID 3082128
6-amino-2-methyl-8-(pyridin-4-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
CID 657666
5-(4-Phenyl-piperazin-1-ylmethyl)-1H-pyrrole-3-carbonitrile
CID 44301054
3-(5-Phenyl-3-pyridin-4-yl-1H-pyrrol-2-yl)-benzonitrile
CID 44324043

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 652026) is 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12.
What is the InChIKey of 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is MUDRVGIGKNSODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c18-8-13-11-4-1-2-5-12(11)15(14-6-3-7-22-14)17(9-19,10-20)16(13)21/h3-4,6-7,12,15,22H,1-2,5,21H2.
What are the key properties of 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-pyrrol-2-yl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 652026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).