4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one

C14H18ClN3O3 — CID 11023352

IUPAC4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(CCCCCCCl)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C14H18ClN3O3/c15-7-3-1-2-4-8-17-10-14(19)16-12-9-11(18(20)21)5-6-13(12)17/h5-6,9H,1-4,7-8,10H2,(H,16,19)
InChIKeyWHHLNBLJXXDIBH-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.15
Rot. Bonds7

About 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one

4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one (PubChem CID 11023352) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one
PubChem CID11023352
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(CCCCCCCl)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C14H18ClN3O3/c15-7-3-1-2-4-8-17-10-14(19)16-12-9-11(18(20)21)5-6-13(12)17/h5-6,9H,1-4,7-8,10H2,(H,16,19)
InChIKeyWHHLNBLJXXDIBH-UHFFFAOYSA-N
XLogP3.15
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one (CID 11023352) is 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one is O=C1CN(CCCCCCCl)c2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
The InChIKey is WHHLNBLJXXDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-7-3-1-2-4-8-17-10-14(19)16-12-9-11(18(20)21)5-6-13(12)17/h5-6,9H,1-4,7-8,10H2,(H,16,19).
What are the key properties of 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one has a molecular weight of 311.77 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chlorohexyl)-7-nitro-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 11023352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).