N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide

C12H20ClNO2 — CID 114298715

IUPACN-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESCOCC(Cl)CNC(=O)C1C2CCCCC21
InChIInChI=1S/C12H20ClNO2/c1-16-7-8(13)6-14-12(15)11-9-4-2-3-5-10(9)11/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyOVEBMBGPSWIKME-UHFFFAOYSA-N
MW245.75 g/mol
LogP1.79
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide

N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 114298715) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID114298715
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC NameN-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide
SMILESCOCC(Cl)CNC(=O)C1C2CCCCC21
InChIInChI=1S/C12H20ClNO2/c1-16-7-8(13)6-14-12(15)11-9-4-2-3-5-10(9)11/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyOVEBMBGPSWIKME-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 51.79
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

N-(3-chloro-4-methoxybutyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106243577
N-(2-chloro-3-methoxypropyl)cyclobutanecarboxamide
CID 114299025
N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
CID 114298861
N-(2-bromopropyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 114308612
N-(2-chloro-3-methoxypropyl)-2-cyclopropylacetamide
CID 114298835
N-[2-(2-methoxyethylamino)ethyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 82994614
N-(2-bromo-4,4-dimethylpentyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 107156438
(1S,6S)-N-ethylbicyclo[4.1.0]heptane-7-carboxamide
CID 124567047
N-[2-(2-methoxyethylamino)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 82993999
(1R,6S)-N-[[1-(2-methoxyethyl)cyclohexyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99786429
N-(1-amino-3-methoxypropan-2-yl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106180519
N-(2-chloro-3-methoxypropyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 113272066

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide (CID 114298715) is N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide is COCC(Cl)CNC(=O)C1C2CCCCC21.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is OVEBMBGPSWIKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-16-7-8(13)6-14-12(15)11-9-4-2-3-5-10(9)11/h8-11H,2-7H2,1H3,(H,14,15).
What are the key properties of N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide?
N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 245.75 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 114298715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).