iodo N-(3-methylhex-5-ynyl)carbamate

C8H12INO2 — CID 22123344

IUPACiodo N-(3-methylhex-5-ynyl)carbamate
SMILESC#CCC(C)CCNC(=O)OI
InChIInChI=1S/C8H12INO2/c1-3-4-7(2)5-6-10-8(11)12-9/h1,7H,4-6H2,2H3,(H,10,11)
InChIKeyVRFNATGORKAPSY-UHFFFAOYSA-N
MW281.09 g/mol
LogP2.11
Rot. Bonds4

About iodo N-(3-methylhex-5-ynyl)carbamate

iodo N-(3-methylhex-5-ynyl)carbamate (PubChem CID 22123344) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is iodo N-(3-methylhex-5-ynyl)carbamate.

Molecular Properties

Compound Nameiodo N-(3-methylhex-5-ynyl)carbamate
PubChem CID22123344
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Nameiodo N-(3-methylhex-5-ynyl)carbamate
SMILESC#CCC(C)CCNC(=O)OI
InChIInChI=1S/C8H12INO2/c1-3-4-7(2)5-6-10-8(11)12-9/h1,7H,4-6H2,2H3,(H,10,11)
InChIKeyVRFNATGORKAPSY-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-methylhex-5-yn-1-amine
CID 81018738
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
iodo N-[2-[2-(methylamino)ethoxy]ethyl]carbamate
CID 167046629
4-methylhept-6-ynal
CID 130035295
4-methyl-N-[2-(2-prop-2-ynoxyethoxy)ethyl]pentanamide
CID 156733351
ethyl (E,6R)-6-methylnon-2-en-8-ynoate
CID 71475126
ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate
CID 125470360
N-pent-4-yn-2-ylpropanamide
CID 115661827
tert-butyl N-[(4S)-5-amino-3-hydroxy-4-methylpentyl]carbamate
CID 175626004
methyl 3-(2-aminopent-4-ynoylamino)propanoate
CID 115563198
methyl N-[2-(pent-4-ynoylamino)ethyl]carbamate
CID 123603019

Frequently Asked Questions

What is the IUPAC name of iodo N-(3-methylhex-5-ynyl)carbamate?
The IUPAC name of iodo N-(3-methylhex-5-ynyl)carbamate (CID 22123344) is iodo N-(3-methylhex-5-ynyl)carbamate.
What is the SMILES notation for iodo N-(3-methylhex-5-ynyl)carbamate?
The canonical SMILES for iodo N-(3-methylhex-5-ynyl)carbamate is C#CCC(C)CCNC(=O)OI.
What is the InChIKey of iodo N-(3-methylhex-5-ynyl)carbamate?
The InChIKey is VRFNATGORKAPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c1-3-4-7(2)5-6-10-8(11)12-9/h1,7H,4-6H2,2H3,(H,10,11).
What are the key properties of iodo N-(3-methylhex-5-ynyl)carbamate?
iodo N-(3-methylhex-5-ynyl)carbamate has a molecular weight of 281.09 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo N-(3-methylhex-5-ynyl)carbamate is sourced from PubChem (CID 22123344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).