butyl(3-iodoprop-2-ynyl)carbamic acid

C8H12INO2 — CID 10062234

IUPACbutyl(3-iodoprop-2-ynyl)carbamic acid
SMILESCCCCN(CC#CI)C(=O)O
InChIInChI=1S/C8H12INO2/c1-2-3-6-10(8(11)12)7-4-5-9/h2-3,6-7H2,1H3,(H,11,12)
InChIKeyOKDBUWDNRGAIMY-UHFFFAOYSA-N
MW281.09 g/mol
LogP2.16
Rot. Bonds4

About butyl(3-iodoprop-2-ynyl)carbamic acid

butyl(3-iodoprop-2-ynyl)carbamic acid (PubChem CID 10062234) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is butyl(3-iodoprop-2-ynyl)carbamic acid.

Molecular Properties

Compound Namebutyl(3-iodoprop-2-ynyl)carbamic acid
PubChem CID10062234
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Namebutyl(3-iodoprop-2-ynyl)carbamic acid
SMILESCCCCN(CC#CI)C(=O)O
InChIInChI=1S/C8H12INO2/c1-2-3-6-10(8(11)12)7-4-5-9/h2-3,6-7H2,1H3,(H,11,12)
InChIKeyOKDBUWDNRGAIMY-UHFFFAOYSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl(hydroxymethyl)carbamic acid
CID 175092275
hexyl(octadecyl)carbamic acid
CID 87702094
2-bromoethyl(butyl)carbamic acid
CID 87814426
3-bromopropyl(butyl)carbamic acid
CID 118525445
1,5-bis[butyl(carboxy)amino]pentan-3-yl-butylcarbamic acid
CID 174982637
benzoic acid;dibutylcarbamic acid
CID 160812669
3-iodoprop-2-ynyl N-butyl-N-methylcarbamate
CID 175437456
dihexylcarbamic acid;N-hexylhexan-1-amine
CID 174945078
1-butyl-1-prop-2-ynylurea
CID 54279536
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315
N-butyl-N-heptylacetamide
CID 91713167
decyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 87240984

Frequently Asked Questions

What is the IUPAC name of butyl(3-iodoprop-2-ynyl)carbamic acid?
The IUPAC name of butyl(3-iodoprop-2-ynyl)carbamic acid (CID 10062234) is butyl(3-iodoprop-2-ynyl)carbamic acid.
What is the SMILES notation for butyl(3-iodoprop-2-ynyl)carbamic acid?
The canonical SMILES for butyl(3-iodoprop-2-ynyl)carbamic acid is CCCCN(CC#CI)C(=O)O.
What is the InChIKey of butyl(3-iodoprop-2-ynyl)carbamic acid?
The InChIKey is OKDBUWDNRGAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO2/c1-2-3-6-10(8(11)12)7-4-5-9/h2-3,6-7H2,1H3,(H,11,12).
What are the key properties of butyl(3-iodoprop-2-ynyl)carbamic acid?
butyl(3-iodoprop-2-ynyl)carbamic acid has a molecular weight of 281.09 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(3-iodoprop-2-ynyl)carbamic acid is sourced from PubChem (CID 10062234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).