3-iodopropyl(methyl)carbamic acid

C5H10INO2 — CID 21077788

IUPAC3-iodopropyl(methyl)carbamic acid
SMILESCN(CCCI)C(=O)O
InChIInChI=1S/C5H10INO2/c1-7(5(8)9)4-2-3-6/h2-4H2,1H3,(H,8,9)
InChIKeyBBRUHYJFGKDJJF-UHFFFAOYSA-N
MW243.04 g/mol
LogP1.42
Rot. Bonds3

About 3-iodopropyl(methyl)carbamic acid

3-iodopropyl(methyl)carbamic acid (PubChem CID 21077788) has the molecular formula C5H10INO2 and a molecular weight of 243.04 g/mol. Its IUPAC name is 3-iodopropyl(methyl)carbamic acid.

Molecular Properties

Compound Name3-iodopropyl(methyl)carbamic acid
PubChem CID21077788
Molecular FormulaC5H10INO2
Molecular Weight243.04 g/mol
Exact Mass242.98
IUPAC Name3-iodopropyl(methyl)carbamic acid
SMILESCN(CCCI)C(=O)O
InChIInChI=1S/C5H10INO2/c1-7(5(8)9)4-2-3-6/h2-4H2,1H3,(H,8,9)
InChIKeyBBRUHYJFGKDJJF-UHFFFAOYSA-N
XLogP1.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.04
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxypentyl(methyl)carbamic acid
CID 90197062
hexadecyl(methyl)carbamic acid
CID 15173799
5-[carboxy(methyl)amino]pentanoic acid
CID 89340824
methyl-[3-(methylamino)propyl]carbamic acid
CID 18404327
3-(3-hydroxypropylamino)propyl-methylcarbamic acid
CID 174166438
methyl(3-trimethoxysilylpropyl)carbamic acid
CID 71432003
4-(dimethylamino)pentyl-methylcarbamic acid
CID 23983768
3-iodo-N,N-dimethylpropan-1-amine;hydrochloride
CID 134304472
2-(diethylamino)ethyl-methylcarbamic acid;dihydrochloride
CID 143842500
2-[butyl(methyl)amino]-2-oxoacetic acid
CID 28710534
3-[tert-butyl(dimethyl)silyl]oxypropyl-methylcarbamic acid
CID 87451074
3-hydroxyheptyl(methyl)carbamic acid
CID 87975843

Frequently Asked Questions

What is the IUPAC name of 3-iodopropyl(methyl)carbamic acid?
The IUPAC name of 3-iodopropyl(methyl)carbamic acid (CID 21077788) is 3-iodopropyl(methyl)carbamic acid.
What is the SMILES notation for 3-iodopropyl(methyl)carbamic acid?
The canonical SMILES for 3-iodopropyl(methyl)carbamic acid is CN(CCCI)C(=O)O.
What is the InChIKey of 3-iodopropyl(methyl)carbamic acid?
The InChIKey is BBRUHYJFGKDJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10INO2/c1-7(5(8)9)4-2-3-6/h2-4H2,1H3,(H,8,9).
What are the key properties of 3-iodopropyl(methyl)carbamic acid?
3-iodopropyl(methyl)carbamic acid has a molecular weight of 243.04 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodopropyl(methyl)carbamic acid is sourced from PubChem (CID 21077788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).