ethyl carbamate

C18H42N6O12 — CID 161409576

IUPACethyl carbamate
SMILESCCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O
InChIInChI=1S/6C3H7NO2/c6*1-2-6-3(4)5/h6*2H2,1H3,(H2,4,5)
InChIKeyVVHFWQALYAHKKS-UHFFFAOYSA-N
MW534.56 g/mol
LogP0.61
Rot. Bonds6

About ethyl carbamate

ethyl carbamate (PubChem CID 161409576) has the molecular formula C18H42N6O12 and a molecular weight of 534.56 g/mol. Its IUPAC name is ethyl carbamate.

Molecular Properties

Compound Nameethyl carbamate
PubChem CID161409576
Molecular FormulaC18H42N6O12
Molecular Weight534.56 g/mol
Exact Mass534.29
IUPAC Nameethyl carbamate
SMILESCCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O
InChIInChI=1S/6C3H7NO2/c6*1-2-6-3(4)5/h6*2H2,1H3,(H2,4,5)
InChIKeyVVHFWQALYAHKKS-UHFFFAOYSA-N
XLogP0.61
TPSA313.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl carbamate
CID 21202847
ethyl carbamate
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ethyl carbamate;platinum
CID 174699937
CID 173388727
CID 173388727
ethyl carbamate;oxotitanium
CID 174887508
boric acid;ethyl carbamate
CID 161179489
acetic acid;ethyl carbamate
CID 157349378
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
carbonothioic O,S-acid;ethyl carbamate
CID 87891814
ethyl carbamate;propanoic acid
CID 158069728
acetaldehyde;ethyl carbamate
CID 23340289
ethyl carbamate;hexane-1,6-diamine
CID 161407066

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate?
The IUPAC name of ethyl carbamate (CID 161409576) is ethyl carbamate.
What is the SMILES notation for ethyl carbamate?
The canonical SMILES for ethyl carbamate is CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.CCOC(N)=O.
What is the InChIKey of ethyl carbamate?
The InChIKey is VVHFWQALYAHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H7NO2/c6*1-2-6-3(4)5/h6*2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate?
ethyl carbamate has a molecular weight of 534.56 g/mol, XLogP of 0.61, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate is sourced from PubChem (CID 161409576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).