7-iodohept-4-ynylcarbamic acid

C8H12INO2 — CID 152603755

IUPAC7-iodohept-4-ynylcarbamic acid
SMILESO=C(O)NCCCC#CCCI
InChIInChI=1S/C8H12INO2/c9-6-4-2-1-3-5-7-10-8(11)12/h10H,3-7H2,(H,11,12)
InChIKeyYYBWLBUYQODVHF-UHFFFAOYSA-N
MW281.09 g/mol
LogP1.86
Rot. Bonds4

About 7-iodohept-4-ynylcarbamic acid

7-iodohept-4-ynylcarbamic acid (PubChem CID 152603755) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is 7-iodohept-4-ynylcarbamic acid.

Molecular Properties

Compound Name7-iodohept-4-ynylcarbamic acid
PubChem CID152603755
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Name7-iodohept-4-ynylcarbamic acid
SMILESO=C(O)NCCCC#CCCI
InChIInChI=1S/C8H12INO2/c9-6-4-2-1-3-5-7-10-8(11)12/h10H,3-7H2,(H,11,12)
InChIKeyYYBWLBUYQODVHF-UHFFFAOYSA-N
XLogP1.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-iodohept-6-ynylcarbamic acid
CID 57116926
4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid
CID 155047976
oct-7-ynylcarbamic acid
CID 174966346
butylcarbamic acid
CID 3026651
3-aminopropylcarbamic acid
CID 3023499
5-cyanopentylcarbamic acid;hydrochloride
CID 88781011
butylcarbamic acid;zinc
CID 141049802
CID 162306513
CID 162306513
3-hydrazinylpropylcarbamic acid
CID 118306542
[(4S)-4-amino-5-hydroxypentyl]carbamic acid
CID 87488946
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
2,6-bis(carboxyamino)hexanoic acid
CID 23574348

Frequently Asked Questions

What is the IUPAC name of 7-iodohept-4-ynylcarbamic acid?
The IUPAC name of 7-iodohept-4-ynylcarbamic acid (CID 152603755) is 7-iodohept-4-ynylcarbamic acid.
What is the SMILES notation for 7-iodohept-4-ynylcarbamic acid?
The canonical SMILES for 7-iodohept-4-ynylcarbamic acid is O=C(O)NCCCC#CCCI.
What is the InChIKey of 7-iodohept-4-ynylcarbamic acid?
The InChIKey is YYBWLBUYQODVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c9-6-4-2-1-3-5-7-10-8(11)12/h10H,3-7H2,(H,11,12).
What are the key properties of 7-iodohept-4-ynylcarbamic acid?
7-iodohept-4-ynylcarbamic acid has a molecular weight of 281.09 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodohept-4-ynylcarbamic acid is sourced from PubChem (CID 152603755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).