carbamoylurea;1,6-diisocyanatohexane

C14H27N11O8 — CID 160742694

IUPACcarbamoylurea;1,6-diisocyanatohexane
SMILESNC(=O)NC(N)=O.NC(=O)NC(N)=O.NC(=O)NC(N)=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.3C2H5N3O2/c11-7-9-5-3-1-2-4-6-10-8-12;3*3-1(6)5-2(4)7/h1-6H2;3*(H5,3,4,5,6,7)
InChIKeyRVUDZZSENXBZCD-UHFFFAOYSA-N
MW477.44 g/mol
LogP-2.58
Rot. Bonds7

About carbamoylurea;1,6-diisocyanatohexane

carbamoylurea;1,6-diisocyanatohexane (PubChem CID 160742694) has the molecular formula C14H27N11O8 and a molecular weight of 477.44 g/mol. Its IUPAC name is carbamoylurea;1,6-diisocyanatohexane.

Molecular Properties

Compound Namecarbamoylurea;1,6-diisocyanatohexane
PubChem CID160742694
Molecular FormulaC14H27N11O8
Molecular Weight477.44 g/mol
Exact Mass477.20
IUPAC Namecarbamoylurea;1,6-diisocyanatohexane
SMILESNC(=O)NC(N)=O.NC(=O)NC(N)=O.NC(=O)NC(N)=O.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H12N2O2.3C2H5N3O2/c11-7-9-5-3-1-2-4-6-10-8-12;3*3-1(6)5-2(4)7/h1-6H2;3*(H5,3,4,5,6,7)
InChIKeyRVUDZZSENXBZCD-UHFFFAOYSA-N
XLogP-2.58
TPSA353.49 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 5-2.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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

1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,6-diisocyanatohexane;propanedioic acid
CID 161161665
1,11-diisocyanatoundecan-6-one
CID 102249714
14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288
13-isocyanatotridecan-1-ol
CID 87683685
19-isocyanatononadecanoic acid
CID 87686800
N-hydroxy-39-isocyanatononatriacontanamide
CID 87682170
N-(6-isocyanatohexyliminomethylidene)hydroxylamine
CID 23284146
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869

Frequently Asked Questions

What is the IUPAC name of carbamoylurea;1,6-diisocyanatohexane?
The IUPAC name of carbamoylurea;1,6-diisocyanatohexane (CID 160742694) is carbamoylurea;1,6-diisocyanatohexane.
What is the SMILES notation for carbamoylurea;1,6-diisocyanatohexane?
The canonical SMILES for carbamoylurea;1,6-diisocyanatohexane is NC(=O)NC(N)=O.NC(=O)NC(N)=O.NC(=O)NC(N)=O.O=C=NCCCCCCN=C=O.
What is the InChIKey of carbamoylurea;1,6-diisocyanatohexane?
The InChIKey is RVUDZZSENXBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.3C2H5N3O2/c11-7-9-5-3-1-2-4-6-10-8-12;3*3-1(6)5-2(4)7/h1-6H2;3*(H5,3,4,5,6,7).
What are the key properties of carbamoylurea;1,6-diisocyanatohexane?
carbamoylurea;1,6-diisocyanatohexane has a molecular weight of 477.44 g/mol, XLogP of -2.58, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoylurea;1,6-diisocyanatohexane is sourced from PubChem (CID 160742694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).