3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile

C16H15N5O2 — CID 75380583

IUPAC3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2CCc3ccccc3N2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O2/c17-9-12-7-8-18-16(15(12)21(22)23)19-10-13-6-5-11-3-1-2-4-14(11)20-13/h1-4,7-8,13,20H,5-6,10H2,(H,18,19)
InChIKeyXRYDTPQHNDVIKC-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.70
Rot. Bonds4

About 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile

3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile (PubChem CID 75380583) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile
PubChem CID75380583
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCC2CCc3ccccc3N2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O2/c17-9-12-7-8-18-16(15(12)21(22)23)19-10-13-6-5-11-3-1-2-4-14(11)20-13/h1-4,7-8,13,20H,5-6,10H2,(H,18,19)
InChIKeyXRYDTPQHNDVIKC-UHFFFAOYSA-N
XLogP2.70
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile (CID 75380583) is 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile is N#Cc1ccnc(NCC2CCc3ccccc3N2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile?
The InChIKey is XRYDTPQHNDVIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c17-9-12-7-8-18-16(15(12)21(22)23)19-10-13-6-5-11-3-1-2-4-14(11)20-13/h1-4,7-8,13,20H,5-6,10H2,(H,18,19).
What are the key properties of 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile?
3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile has a molecular weight of 309.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 75380583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).