3-chloro-4-iodo-N-pent-4-ynylbenzamide

C12H11ClINO — CID 103737066

IUPAC3-chloro-4-iodo-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H11ClINO/c1-2-3-4-7-15-12(16)9-5-6-11(14)10(13)8-9/h1,5-6,8H,3-4,7H2,(H,15,16)
InChIKeySJWDYXLOQDPFPE-UHFFFAOYSA-N
MW347.58 g/mol
LogP3.09
Rot. Bonds4

About 3-chloro-4-iodo-N-pent-4-ynylbenzamide

3-chloro-4-iodo-N-pent-4-ynylbenzamide (PubChem CID 103737066) has the molecular formula C12H11ClINO and a molecular weight of 347.58 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-pent-4-ynylbenzamide
PubChem CID103737066
Molecular FormulaC12H11ClINO
Molecular Weight347.58 g/mol
Exact Mass346.96
IUPAC Name3-chloro-4-iodo-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H11ClINO/c1-2-3-4-7-15-12(16)9-5-6-11(14)10(13)8-9/h1,5-6,8H,3-4,7H2,(H,15,16)
InChIKeySJWDYXLOQDPFPE-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-iodo-N-(3-iodopropyl)benzamide
CID 103212807
3-chloro-N-(4-hydroxybutyl)-4-iodobenzamide
CID 106842281
3-chloro-N-decyl-4-iodobenzamide
CID 103222152
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
3-chloro-4-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103734735
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
3-chloro-N-(3-hydroxybutyl)-4-iodobenzamide
CID 103736317
3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
CID 103800850
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]-4-iodobenzamide
CID 103738158
3-chloro-4-iodo-N-(2-pyrrol-1-ylethyl)benzamide
CID 103737073

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-pent-4-ynylbenzamide?
The IUPAC name of 3-chloro-4-iodo-N-pent-4-ynylbenzamide (CID 103737066) is 3-chloro-4-iodo-N-pent-4-ynylbenzamide.
What is the SMILES notation for 3-chloro-4-iodo-N-pent-4-ynylbenzamide?
The canonical SMILES for 3-chloro-4-iodo-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-iodo-N-pent-4-ynylbenzamide?
The InChIKey is SJWDYXLOQDPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClINO/c1-2-3-4-7-15-12(16)9-5-6-11(14)10(13)8-9/h1,5-6,8H,3-4,7H2,(H,15,16).
What are the key properties of 3-chloro-4-iodo-N-pent-4-ynylbenzamide?
3-chloro-4-iodo-N-pent-4-ynylbenzamide has a molecular weight of 347.58 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103737066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).