(3-formylphenyl) N,N-diethylcarbamate

C12H15NO3 — CID 46832010

IUPAC(3-formylphenyl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cccc(C=O)c1
InChIInChI=1S/C12H15NO3/c1-3-13(4-2)12(15)16-11-7-5-6-10(8-11)9-14/h5-9H,3-4H2,1-2H3
InChIKeyYVXYBUJATVDZAI-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.34
Rot. Bonds4

About (3-formylphenyl) N,N-diethylcarbamate

(3-formylphenyl) N,N-diethylcarbamate (PubChem CID 46832010) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3-formylphenyl) N,N-diethylcarbamate.

Molecular Properties

Compound Name(3-formylphenyl) N,N-diethylcarbamate
PubChem CID46832010
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3-formylphenyl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cccc(C=O)c1
InChIInChI=1S/C12H15NO3/c1-3-13(4-2)12(15)16-11-7-5-6-10(8-11)9-14/h5-9H,3-4H2,1-2H3
InChIKeyYVXYBUJATVDZAI-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3-formylphenyl) oxalate
CID 10968521
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
(3-formylphenyl) 2-methoxyacetate
CID 39199878
(3-pyrrolidin-1-ylphenyl) N,N-diethylcarbamate
CID 13483047
[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] N,N-diethylcarbamate
CID 134155691
butanoic acid;3-methoxybenzaldehyde
CID 143463014
(3-formylphenyl) 1-ethylcyclobutane-1-carboxylate
CID 87316122
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
(3-formylphenyl) 3-chloropropanoate
CID 87706674
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
(4-benzylphenyl) N,N-diethylcarbamate
CID 22414998

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) N,N-diethylcarbamate?
The IUPAC name of (3-formylphenyl) N,N-diethylcarbamate (CID 46832010) is (3-formylphenyl) N,N-diethylcarbamate.
What is the SMILES notation for (3-formylphenyl) N,N-diethylcarbamate?
The canonical SMILES for (3-formylphenyl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1cccc(C=O)c1.
What is the InChIKey of (3-formylphenyl) N,N-diethylcarbamate?
The InChIKey is YVXYBUJATVDZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-13(4-2)12(15)16-11-7-5-6-10(8-11)9-14/h5-9H,3-4H2,1-2H3.
What are the key properties of (3-formylphenyl) N,N-diethylcarbamate?
(3-formylphenyl) N,N-diethylcarbamate has a molecular weight of 221.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) N,N-diethylcarbamate is sourced from PubChem (CID 46832010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).