N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide

C16H18ClN3O — CID 104615746

IUPACN-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide
SMILESO=C(NC1(CCl)CCCCC1)c1cccc2nccnc12
InChIInChI=1S/C16H18ClN3O/c17-11-16(7-2-1-3-8-16)20-15(21)12-5-4-6-13-14(12)19-10-9-18-13/h4-6,9-10H,1-3,7-8,11H2,(H,20,21)
InChIKeyISSBKIHYBVZWRG-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.30
Rot. Bonds3

About N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide

N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide (PubChem CID 104615746) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide
PubChem CID104615746
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC NameN-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide
SMILESO=C(NC1(CCl)CCCCC1)c1cccc2nccnc12
InChIInChI=1S/C16H18ClN3O/c17-11-16(7-2-1-3-8-16)20-15(21)12-5-4-6-13-14(12)19-10-9-18-13/h4-6,9-10H,1-3,7-8,11H2,(H,20,21)
InChIKeyISSBKIHYBVZWRG-UHFFFAOYSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide (CID 104615746) is N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide is O=C(NC1(CCl)CCCCC1)c1cccc2nccnc12.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide?
The InChIKey is ISSBKIHYBVZWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-11-16(7-2-1-3-8-16)20-15(21)12-5-4-6-13-14(12)19-10-9-18-13/h4-6,9-10H,1-3,7-8,11H2,(H,20,21).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide?
N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide has a molecular weight of 303.79 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 104615746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).