7-iodohept-6-ynylcarbamic acid

C8H12INO2 — CID 57116926

IUPAC7-iodohept-6-ynylcarbamic acid
SMILESO=C(O)NCCCCCC#CI
InChIInChI=1S/C8H12INO2/c9-6-4-2-1-3-5-7-10-8(11)12/h10H,1-3,5,7H2,(H,11,12)
InChIKeyMNGAVKHQAIOURS-UHFFFAOYSA-N
MW281.09 g/mol
LogP2.21
Rot. Bonds5

About 7-iodohept-6-ynylcarbamic acid

7-iodohept-6-ynylcarbamic acid (PubChem CID 57116926) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is 7-iodohept-6-ynylcarbamic acid.

Molecular Properties

Compound Name7-iodohept-6-ynylcarbamic acid
PubChem CID57116926
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Name7-iodohept-6-ynylcarbamic acid
SMILESO=C(O)NCCCCCC#CI
InChIInChI=1S/C8H12INO2/c9-6-4-2-1-3-5-7-10-8(11)12/h10H,1-3,5,7H2,(H,11,12)
InChIKeyMNGAVKHQAIOURS-UHFFFAOYSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

oct-7-ynylcarbamic acid
CID 174966346
5-cyanopentylcarbamic acid;hydrochloride
CID 88781011
7-iodohept-4-ynylcarbamic acid
CID 152603755
CID 162306513
CID 162306513
6-(2-hydroxyethylamino)hexylcarbamic acid
CID 18423740
5-(carbamothioylamino)pentylcarbamic acid
CID 23442541
5-(methylsulfamoyl)pentylcarbamic acid
CID 87271988
butylcarbamic acid
CID 3026651
1-iodoicos-1-yne
CID 138490318
3-aminopropylcarbamic acid
CID 3023499
6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 66832214
[(4S)-4-amino-5-hydroxypentyl]carbamic acid
CID 87488946

Frequently Asked Questions

What is the IUPAC name of 7-iodohept-6-ynylcarbamic acid?
The IUPAC name of 7-iodohept-6-ynylcarbamic acid (CID 57116926) is 7-iodohept-6-ynylcarbamic acid.
What is the SMILES notation for 7-iodohept-6-ynylcarbamic acid?
The canonical SMILES for 7-iodohept-6-ynylcarbamic acid is O=C(O)NCCCCCC#CI.
What is the InChIKey of 7-iodohept-6-ynylcarbamic acid?
The InChIKey is MNGAVKHQAIOURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c9-6-4-2-1-3-5-7-10-8(11)12/h10H,1-3,5,7H2,(H,11,12).
What are the key properties of 7-iodohept-6-ynylcarbamic acid?
7-iodohept-6-ynylcarbamic acid has a molecular weight of 281.09 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodohept-6-ynylcarbamic acid is sourced from PubChem (CID 57116926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).