(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C16H15N5O2 — CID 15945221

IUPAC(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1[N+](=O)[O-])c1nnc2n1CCCCC2
InChIInChI=1S/C16H15N5O2/c17-11-13(10-12-6-3-4-7-14(12)21(22)23)16-19-18-15-8-2-1-5-9-20(15)16/h3-4,6-7,10H,1-2,5,8-9H2/b13-10-
InChIKeyYKRYZRSUDYJJBT-RAXLEYEMSA-N
MW309.33 g/mol
LogP2.98
Rot. Bonds3

About (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 15945221) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID15945221
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1[N+](=O)[O-])c1nnc2n1CCCCC2
InChIInChI=1S/C16H15N5O2/c17-11-13(10-12-6-3-4-7-14(12)21(22)23)16-19-18-15-8-2-1-5-9-20(15)16/h3-4,6-7,10H,1-2,5,8-9H2/b13-10-
InChIKeyYKRYZRSUDYJJBT-RAXLEYEMSA-N
XLogP2.98
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 15945221) is (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nnc2n1CCCCC2.
What is the InChIKey of (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is YKRYZRSUDYJJBT-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H15N5O2/c17-11-13(10-12-6-3-4-7-14(12)21(22)23)16-19-18-15-8-2-1-5-9-20(15)16/h3-4,6-7,10H,1-2,5,8-9H2/b13-10-.
What are the key properties of (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 309.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 15945221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).