N-[2-(chloromethyl)phenyl]oxane-2-carboxamide

C13H16ClNO2 — CID 114298099

IUPACN-[2-(chloromethyl)phenyl]oxane-2-carboxamide
SMILESO=C(Nc1ccccc1CCl)C1CCCCO1
InChIInChI=1S/C13H16ClNO2/c14-9-10-5-1-2-6-11(10)15-13(16)12-7-3-4-8-17-12/h1-2,5-6,12H,3-4,7-9H2,(H,15,16)
InChIKeyRUSSEDSWJNRKHL-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.93
Rot. Bonds3

About N-[2-(chloromethyl)phenyl]oxane-2-carboxamide

N-[2-(chloromethyl)phenyl]oxane-2-carboxamide (PubChem CID 114298099) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]oxane-2-carboxamide
PubChem CID114298099
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[2-(chloromethyl)phenyl]oxane-2-carboxamide
SMILESO=C(Nc1ccccc1CCl)C1CCCCO1
InChIInChI=1S/C13H16ClNO2/c14-9-10-5-1-2-6-11(10)15-13(16)12-7-3-4-8-17-12/h1-2,5-6,12H,3-4,7-9H2,(H,15,16)
InChIKeyRUSSEDSWJNRKHL-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(2S)-oxolane-2-carbonyl]amino]phenyl]acetic acid
CID 104855642
N-(2-bromophenyl)oxane-2-carboxamide
CID 62214619
N-[2-(chloromethyl)phenyl]cyclohexanecarboxamide
CID 114298121
N-[2-(chloromethyl)phenyl]-3-(oxan-2-yl)propanamide
CID 114298345
N-(3-chloro-2-methylphenyl)oxane-2-carboxamide
CID 110859024
N-[2-[(2-aminoacetyl)amino]phenyl]oxolane-2-carboxamide
CID 82034964
N-(2-phenylphenyl)oxolane-2-carboxamide
CID 2995133
N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]oxane-2-carboxamide
CID 76937440
N-(2-cyanophenyl)oxolane-2-carboxamide
CID 2948515
N-(2,3-dichlorophenyl)oxolane-2-carboxamide
CID 3155144
N-[2-(chloromethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622765
N-(2-bromo-3-pyridinyl)oxane-2-carboxamide
CID 103822374

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]oxane-2-carboxamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]oxane-2-carboxamide (CID 114298099) is N-[2-(chloromethyl)phenyl]oxane-2-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]oxane-2-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]oxane-2-carboxamide is O=C(Nc1ccccc1CCl)C1CCCCO1.
What is the InChIKey of N-[2-(chloromethyl)phenyl]oxane-2-carboxamide?
The InChIKey is RUSSEDSWJNRKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-9-10-5-1-2-6-11(10)15-13(16)12-7-3-4-8-17-12/h1-2,5-6,12H,3-4,7-9H2,(H,15,16).
What are the key properties of N-[2-(chloromethyl)phenyl]oxane-2-carboxamide?
N-[2-(chloromethyl)phenyl]oxane-2-carboxamide has a molecular weight of 253.73 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]oxane-2-carboxamide is sourced from PubChem (CID 114298099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).