8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride

C14H17ClN4O2 — CID 16682697

IUPAC8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCCNCC2)c2ncccc12
InChIInChI=1S/C14H16N4O2.ClH/c19-18(20)12-4-5-13(14-11(12)3-1-7-16-14)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2;1H
InChIKeyRLFLRJQCYGPBCP-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.36
Rot. Bonds2

About 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride

8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride (PubChem CID 16682697) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride.

Molecular Properties

Compound Name8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride
PubChem CID16682697
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCCNCC2)c2ncccc12
InChIInChI=1S/C14H16N4O2.ClH/c19-18(20)12-4-5-13(14-11(12)3-1-7-16-14)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2;1H
InChIKeyRLFLRJQCYGPBCP-UHFFFAOYSA-N
XLogP2.36
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride?
The IUPAC name of 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride (CID 16682697) is 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride.
What is the SMILES notation for 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride?
The canonical SMILES for 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride is Cl.O=[N+]([O-])c1ccc(N2CCCNCC2)c2ncccc12.
What is the InChIKey of 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride?
The InChIKey is RLFLRJQCYGPBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2.ClH/c19-18(20)12-4-5-13(14-11(12)3-1-7-16-14)17-9-2-6-15-8-10-17;/h1,3-5,7,15H,2,6,8-10H2;1H.
What are the key properties of 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride?
8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride has a molecular weight of 308.77 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-diazepan-1-yl)-5-nitroquinoline;hydrochloride is sourced from PubChem (CID 16682697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).