(3-iodophenyl)methyl N-prop-2-ynylcarbamate

C11H10INO2 — CID 19966578

IUPAC(3-iodophenyl)methyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OCc1cccc(I)c1
InChIInChI=1S/C11H10INO2/c1-2-6-13-11(14)15-8-9-4-3-5-10(12)7-9/h1,3-5,7H,6,8H2,(H,13,14)
InChIKeyLUINEEYNQMQFNA-UHFFFAOYSA-N
MW315.11 g/mol
LogP2.15
Rot. Bonds3

About (3-iodophenyl)methyl N-prop-2-ynylcarbamate

(3-iodophenyl)methyl N-prop-2-ynylcarbamate (PubChem CID 19966578) has the molecular formula C11H10INO2 and a molecular weight of 315.11 g/mol. Its IUPAC name is (3-iodophenyl)methyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name(3-iodophenyl)methyl N-prop-2-ynylcarbamate
PubChem CID19966578
Molecular FormulaC11H10INO2
Molecular Weight315.11 g/mol
Exact Mass314.98
IUPAC Name(3-iodophenyl)methyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OCc1cccc(I)c1
InChIInChI=1S/C11H10INO2/c1-2-6-13-11(14)15-8-9-4-3-5-10(12)7-9/h1,3-5,7H,6,8H2,(H,13,14)
InChIKeyLUINEEYNQMQFNA-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 52.15
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

benzyl N-[2-(3-iodophenoxy)ethyl]carbamate
CID 156619995
O-[(3-iodophenyl)methyl]hydroxylamine
CID 25137641
5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
CID 91708337
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
2-(3-iodophenyl)-N-methylacetamide
CID 130614224
(3-iodophenyl)methyl hypoiodite
CID 167240125
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
[3-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 23220275
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
(3-iodophenyl)methyl hydrogen sulfite
CID 174745935
2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid
CID 90058831

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)methyl N-prop-2-ynylcarbamate?
The IUPAC name of (3-iodophenyl)methyl N-prop-2-ynylcarbamate (CID 19966578) is (3-iodophenyl)methyl N-prop-2-ynylcarbamate.
What is the SMILES notation for (3-iodophenyl)methyl N-prop-2-ynylcarbamate?
The canonical SMILES for (3-iodophenyl)methyl N-prop-2-ynylcarbamate is C#CCNC(=O)OCc1cccc(I)c1.
What is the InChIKey of (3-iodophenyl)methyl N-prop-2-ynylcarbamate?
The InChIKey is LUINEEYNQMQFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO2/c1-2-6-13-11(14)15-8-9-4-3-5-10(12)7-9/h1,3-5,7H,6,8H2,(H,13,14).
What are the key properties of (3-iodophenyl)methyl N-prop-2-ynylcarbamate?
(3-iodophenyl)methyl N-prop-2-ynylcarbamate has a molecular weight of 315.11 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)methyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 19966578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).