(2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate

C13H16INO4 — CID 46849284

IUPAC(2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(I)ccc(OC)c1C=O
InChIInChI=1S/C13H16INO4/c1-4-15(5-2)13(17)19-12-9(8-16)11(18-3)7-6-10(12)14/h6-8H,4-5H2,1-3H3
InChIKeyMQVGUMAITCVWEW-UHFFFAOYSA-N
MW377.18 g/mol
LogP2.95
Rot. Bonds5

About (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate

(2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate (PubChem CID 46849284) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate
PubChem CID46849284
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Name(2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(I)ccc(OC)c1C=O
InChIInChI=1S/C13H16INO4/c1-4-15(5-2)13(17)19-12-9(8-16)11(18-3)7-6-10(12)14/h6-8H,4-5H2,1-3H3
InChIKeyMQVGUMAITCVWEW-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-6-iodo-3-methoxybenzaldehyde
CID 171015394
(1-formylnaphthalen-2-yl) 4-methoxybenzoate
CID 4778907
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
methyl (E)-3-[2-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 71604823
(2-methoxy-4-methyl-6-methylsulfanylphenyl) N,N-diethylcarbamate
CID 11208352
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
CID 169493297
2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid
CID 54463025
N,N-diethyl-2-formyl-4-methoxy-3-phenylmethoxybenzamide
CID 18504788
3-chloro-2,6-dimethoxybenzaldehyde
CID 15414486
[4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate
CID 134943200
ethyl (E)-3-[2,3-dichloro-6-(diethylcarbamoyloxy)-5-methoxyphenyl]prop-2-enoate
CID 171486615

Frequently Asked Questions

What is the IUPAC name of (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate?
The IUPAC name of (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate (CID 46849284) is (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate.
What is the SMILES notation for (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate?
The canonical SMILES for (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(I)ccc(OC)c1C=O.
What is the InChIKey of (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate?
The InChIKey is MQVGUMAITCVWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4/c1-4-15(5-2)13(17)19-12-9(8-16)11(18-3)7-6-10(12)14/h6-8H,4-5H2,1-3H3.
What are the key properties of (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate?
(2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate has a molecular weight of 377.18 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate is sourced from PubChem (CID 46849284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).