5-isocyanatopent-1-en-2-ylcyclohexane

C12H19NO — CID 101481102

IUPAC5-isocyanatopent-1-en-2-ylcyclohexane
SMILESC=C(CCCN=C=O)C1CCCCC1
InChIInChI=1S/C12H19NO/c1-11(6-5-9-13-10-14)12-7-3-2-4-8-12/h12H,1-9H2
InChIKeyCWDNTORJEJVZGE-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.24
Rot. Bonds5

About 5-isocyanatopent-1-en-2-ylcyclohexane

5-isocyanatopent-1-en-2-ylcyclohexane (PubChem CID 101481102) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 5-isocyanatopent-1-en-2-ylcyclohexane.

Molecular Properties

Compound Name5-isocyanatopent-1-en-2-ylcyclohexane
PubChem CID101481102
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name5-isocyanatopent-1-en-2-ylcyclohexane
SMILESC=C(CCCN=C=O)C1CCCCC1
InChIInChI=1S/C12H19NO/c1-11(6-5-9-13-10-14)12-7-3-2-4-8-12/h12H,1-9H2
InChIKeyCWDNTORJEJVZGE-UHFFFAOYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,5-diisocyanatopent-1-ene
CID 54305182
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
5-methylhexa-1,5-dien-2-ylcyclohexane
CID 123720137
6-isocyanato-2-methylhex-1-en-3-one
CID 23105048
4-isocyanatobutanethioic S-acid
CID 152506612
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
7-hept-1-en-2-yl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene
CID 90977490
2-(3-isocyanatoprop-1-en-2-yl)oxane
CID 117268533
1,5-diisocyanatopentan-3-one
CID 22149411
[(5E)-5-iodohepta-1,5-dien-2-yl]cyclohexane
CID 89170399
3-cyclopentyl-N-methylbut-3-en-1-amine
CID 117269178

Frequently Asked Questions

What is the IUPAC name of 5-isocyanatopent-1-en-2-ylcyclohexane?
The IUPAC name of 5-isocyanatopent-1-en-2-ylcyclohexane (CID 101481102) is 5-isocyanatopent-1-en-2-ylcyclohexane.
What is the SMILES notation for 5-isocyanatopent-1-en-2-ylcyclohexane?
The canonical SMILES for 5-isocyanatopent-1-en-2-ylcyclohexane is C=C(CCCN=C=O)C1CCCCC1.
What is the InChIKey of 5-isocyanatopent-1-en-2-ylcyclohexane?
The InChIKey is CWDNTORJEJVZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(6-5-9-13-10-14)12-7-3-2-4-8-12/h12H,1-9H2.
What are the key properties of 5-isocyanatopent-1-en-2-ylcyclohexane?
5-isocyanatopent-1-en-2-ylcyclohexane has a molecular weight of 193.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanatopent-1-en-2-ylcyclohexane is sourced from PubChem (CID 101481102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).