N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide

C12H13ClINO — CID 115455970

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide
SMILESO=C(NCC1(CCl)CC1)c1ccccc1I
InChIInChI=1S/C12H13ClINO/c13-7-12(5-6-12)8-15-11(16)9-3-1-2-4-10(9)14/h1-4H,5-8H2,(H,15,16)
InChIKeyPTDCRTBLFCBZFQ-UHFFFAOYSA-N
MW349.60 g/mol
LogP3.04
Rot. Bonds4

About N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide (PubChem CID 115455970) has the molecular formula C12H13ClINO and a molecular weight of 349.60 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide
PubChem CID115455970
Molecular FormulaC12H13ClINO
Molecular Weight349.60 g/mol
Exact Mass348.97
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide
SMILESO=C(NCC1(CCl)CC1)c1ccccc1I
InChIInChI=1S/C12H13ClINO/c13-7-12(5-6-12)8-15-11(16)9-3-1-2-4-10(9)14/h1-4H,5-8H2,(H,15,16)
InChIKeyPTDCRTBLFCBZFQ-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.60
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103762311
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-iodobenzamide
CID 113294004
N-[[1-(chloromethyl)cyclopropyl]methyl]naphthalene-1-carboxamide
CID 115456005
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-ethoxybenzamide
CID 113313447
2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115456051
2-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-methylbenzamide
CID 107984007
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-benzofuran-3-carboxamide
CID 115456089
2-iodo-N-[(1-methoxycyclobutyl)methyl]benzamide
CID 103993329
N-[[1-(chloromethyl)cyclopropyl]methyl]quinoxaline-5-carboxamide
CID 104615778
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114757948
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-hydroxy-2-methylbenzamide
CID 103969522
N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3-dimethylbenzamide
CID 103969399

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide (CID 115455970) is N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide is O=C(NCC1(CCl)CC1)c1ccccc1I.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide?
The InChIKey is PTDCRTBLFCBZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO/c13-7-12(5-6-12)8-15-11(16)9-3-1-2-4-10(9)14/h1-4H,5-8H2,(H,15,16).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide has a molecular weight of 349.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-2-iodobenzamide is sourced from PubChem (CID 115455970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).