ethyl N-(5-isocyanatopentyl)carbamate

C9H16N2O3 — CID 88633869

IUPACethyl N-(5-isocyanatopentyl)carbamate
SMILESCCOC(=O)NCCCCCN=C=O
InChIInChI=1S/C9H16N2O3/c1-2-14-9(13)11-7-5-3-4-6-10-8-12/h2-7H2,1H3,(H,11,13)
InChIKeyBZZSOEBEYINRFU-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.24
Rot. Bonds7

About ethyl N-(5-isocyanatopentyl)carbamate

ethyl N-(5-isocyanatopentyl)carbamate (PubChem CID 88633869) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl N-(5-isocyanatopentyl)carbamate.

Molecular Properties

Compound Nameethyl N-(5-isocyanatopentyl)carbamate
PubChem CID88633869
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl N-(5-isocyanatopentyl)carbamate
SMILESCCOC(=O)NCCCCCN=C=O
InChIInChI=1S/C9H16N2O3/c1-2-14-9(13)11-7-5-3-4-6-10-8-12/h2-7H2,1H3,(H,11,13)
InChIKeyBZZSOEBEYINRFU-UHFFFAOYSA-N
XLogP1.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
CID 145055399
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798
[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
CID 123541142
ethyl N-(6-bromohexyl)carbamate
CID 87279639
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate
CID 161037647
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
5-(ethoxycarbonylamino)pentyl ethyl carbonate
CID 91703064
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-isocyanatopentyl)carbamate?
The IUPAC name of ethyl N-(5-isocyanatopentyl)carbamate (CID 88633869) is ethyl N-(5-isocyanatopentyl)carbamate.
What is the SMILES notation for ethyl N-(5-isocyanatopentyl)carbamate?
The canonical SMILES for ethyl N-(5-isocyanatopentyl)carbamate is CCOC(=O)NCCCCCN=C=O.
What is the InChIKey of ethyl N-(5-isocyanatopentyl)carbamate?
The InChIKey is BZZSOEBEYINRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-14-9(13)11-7-5-3-4-6-10-8-12/h2-7H2,1H3,(H,11,13).
What are the key properties of ethyl N-(5-isocyanatopentyl)carbamate?
ethyl N-(5-isocyanatopentyl)carbamate has a molecular weight of 200.24 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-isocyanatopentyl)carbamate is sourced from PubChem (CID 88633869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).