9-bromo-10-isocyanatononadecane

C20H38BrNO — CID 139935106

IUPAC9-bromo-10-isocyanatononadecane
SMILESCCCCCCCCCC(N=C=O)C(Br)CCCCCCCC
InChIInChI=1S/C20H38BrNO/c1-3-5-7-9-11-13-15-17-20(22-18-23)19(21)16-14-12-10-8-6-4-2/h19-20H,3-17H2,1-2H3
InChIKeyKVACEJOWFNJZHX-UHFFFAOYSA-N
MW388.43 g/mol
LogP7.35
Rot. Bonds17

About 9-bromo-10-isocyanatononadecane

9-bromo-10-isocyanatononadecane (PubChem CID 139935106) has the molecular formula C20H38BrNO and a molecular weight of 388.43 g/mol. Its IUPAC name is 9-bromo-10-isocyanatononadecane.

Molecular Properties

Compound Name9-bromo-10-isocyanatononadecane
PubChem CID139935106
Molecular FormulaC20H38BrNO
Molecular Weight388.43 g/mol
Exact Mass387.21
IUPAC Name9-bromo-10-isocyanatononadecane
SMILESCCCCCCCCCC(N=C=O)C(Br)CCCCCCCC
InChIInChI=1S/C20H38BrNO/c1-3-5-7-9-11-13-15-17-20(22-18-23)19(21)16-14-12-10-8-6-4-2/h19-20H,3-17H2,1-2H3
InChIKeyKVACEJOWFNJZHX-UHFFFAOYSA-N
XLogP7.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-isocyanatooctane
CID 7018274
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
3,4-diisocyanato-2-methyloctane
CID 141160097
3-bromo-2-methyldodecane
CID 63470480
3-bromo-2-methyldecane
CID 63470479
1,1,1,7-tetraisocyanatododecane
CID 150641098
1-heptoxy-1-isocyanatoheptane
CID 175358668
1-isocyanato-1-propoxyheptane
CID 155127881
5-isocyanatononane
CID 153403979
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
6-bromopentadecane
CID 86639780

Frequently Asked Questions

What is the IUPAC name of 9-bromo-10-isocyanatononadecane?
The IUPAC name of 9-bromo-10-isocyanatononadecane (CID 139935106) is 9-bromo-10-isocyanatononadecane.
What is the SMILES notation for 9-bromo-10-isocyanatononadecane?
The canonical SMILES for 9-bromo-10-isocyanatononadecane is CCCCCCCCCC(N=C=O)C(Br)CCCCCCCC.
What is the InChIKey of 9-bromo-10-isocyanatononadecane?
The InChIKey is KVACEJOWFNJZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38BrNO/c1-3-5-7-9-11-13-15-17-20(22-18-23)19(21)16-14-12-10-8-6-4-2/h19-20H,3-17H2,1-2H3.
What are the key properties of 9-bromo-10-isocyanatononadecane?
9-bromo-10-isocyanatononadecane has a molecular weight of 388.43 g/mol, XLogP of 7.35, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-10-isocyanatononadecane is sourced from PubChem (CID 139935106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).