3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride

C10H18Cl2N2O2 — CID 68859271

IUPAC3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCCC(NCCCCl)C1=O
InChIInChI=1S/C10H17ClN2O2.ClH/c11-5-2-6-13-8-4-1-3-7(9(8)14)10(12)15;/h7-8,13H,1-6H2,(H2,12,15);1H
InChIKeyOLFWNQZXANNBNQ-UHFFFAOYSA-N
MW269.17 g/mol
LogP0.85
Rot. Bonds5

About 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride

3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride (PubChem CID 68859271) has the molecular formula C10H18Cl2N2O2 and a molecular weight of 269.17 g/mol. Its IUPAC name is 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride
PubChem CID68859271
Molecular FormulaC10H18Cl2N2O2
Molecular Weight269.17 g/mol
Exact Mass268.07
IUPAC Name3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC(=O)C1CCCC(NCCCCl)C1=O
InChIInChI=1S/C10H17ClN2O2.ClH/c11-5-2-6-13-8-4-1-3-7(9(8)14)10(12)15;/h7-8,13H,1-6H2,(H2,12,15);1H
InChIKeyOLFWNQZXANNBNQ-UHFFFAOYSA-N
XLogP0.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride (CID 68859271) is 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride is Cl.NC(=O)C1CCCC(NCCCCl)C1=O.
What is the InChIKey of 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride?
The InChIKey is OLFWNQZXANNBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O2.ClH/c11-5-2-6-13-8-4-1-3-7(9(8)14)10(12)15;/h7-8,13H,1-6H2,(H2,12,15);1H.
What are the key properties of 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride?
3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride has a molecular weight of 269.17 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 68859271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).