7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

C16H13Cl2N3 — CID 561900

IUPAC7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESN#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C16H13Cl2N3/c17-15-13(8-19)12-6-7-21(10-14(12)16(18)20-15)9-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2
InChIKeyLKDPZIJXVRJBQC-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.82
Rot. Bonds2

About 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 561900) has the molecular formula C16H13Cl2N3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID561900
Molecular FormulaC16H13Cl2N3
Molecular Weight318.21 g/mol
Exact Mass317.05
IUPAC Name7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESN#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C16H13Cl2N3/c17-15-13(8-19)12-6-7-21(10-14(12)16(18)20-15)9-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2
InChIKeyLKDPZIJXVRJBQC-UHFFFAOYSA-N
XLogP3.82
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 561900) is 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is LKDPZIJXVRJBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3/c17-15-13(8-19)12-6-7-21(10-14(12)16(18)20-15)9-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2.
What are the key properties of 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 318.21 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dichloro-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 561900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).