5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile

C13H11ClN4 — CID 53318653

IUPAC5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c(N)c3c(nc2nc1Cl)CCCC3
InChIInChI=1S/C13H11ClN4/c14-12-7(6-15)5-9-11(16)8-3-1-2-4-10(8)17-13(9)18-12/h5H,1-4H2,(H2,16,17,18)
InChIKeyXJVOLELQFQHFOK-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.62
Rot. Bonds

About 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile

5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile (PubChem CID 53318653) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile
PubChem CID53318653
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c(N)c3c(nc2nc1Cl)CCCC3
InChIInChI=1S/C13H11ClN4/c14-12-7(6-15)5-9-11(16)8-3-1-2-4-10(8)17-13(9)18-12/h5H,1-4H2,(H2,16,17,18)
InChIKeyXJVOLELQFQHFOK-UHFFFAOYSA-N
XLogP2.62
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
The IUPAC name of 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile (CID 53318653) is 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile.
What is the SMILES notation for 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
The canonical SMILES for 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile is N#Cc1cc2c(N)c3c(nc2nc1Cl)CCCC3.
What is the InChIKey of 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
The InChIKey is XJVOLELQFQHFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c14-12-7(6-15)5-9-11(16)8-3-1-2-4-10(8)17-13(9)18-12/h5H,1-4H2,(H2,16,17,18).
What are the key properties of 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile?
5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile is sourced from PubChem (CID 53318653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).