1-chloro-4-isocyanatopentane

C6H10ClNO — CID 158579736

IUPAC1-chloro-4-isocyanatopentane
SMILESCC(CCCCl)N=C=O
InChIInChI=1S/C6H10ClNO/c1-6(8-5-9)3-2-4-7/h6H,2-4H2,1H3
InChIKeyHTCIKKUAJVINNG-UHFFFAOYSA-N
MW147.60 g/mol
LogP1.73
Rot. Bonds4

About 1-chloro-4-isocyanatopentane

1-chloro-4-isocyanatopentane (PubChem CID 158579736) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 1-chloro-4-isocyanatopentane.

Molecular Properties

Compound Name1-chloro-4-isocyanatopentane
PubChem CID158579736
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name1-chloro-4-isocyanatopentane
SMILESCC(CCCCl)N=C=O
InChIInChI=1S/C6H10ClNO/c1-6(8-5-9)3-2-4-7/h6H,2-4H2,1H3
InChIKeyHTCIKKUAJVINNG-UHFFFAOYSA-N
XLogP1.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
1,3-diisocyanatobutane
CID 22019922
11-isocyanatododecanoic acid
CID 21452299
10-isocyanatoundecanoic acid;hydrochloride
CID 88827021
2,9-diisocyanato-2-methyldecane
CID 89251458
1,6-dichloro-1-isocyanatohexane
CID 156773799
butyl-(4-isocyanatopentoxy)-dimethoxysilane
CID 175356761
1,7-dichloro-4-methylheptane
CID 175347315
1-(2-chloroethylsulfanyl)-1-isocyanatoethane
CID 21490454
(2R)-1-chloro-2-isocyanato-3-methylbutane
CID 101070723
1,5-diisocyanato-2,2-dimethylhexane
CID 141090156
1,1-diisocyanato-5-methylhexane
CID 141009823

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanatopentane?
The IUPAC name of 1-chloro-4-isocyanatopentane (CID 158579736) is 1-chloro-4-isocyanatopentane.
What is the SMILES notation for 1-chloro-4-isocyanatopentane?
The canonical SMILES for 1-chloro-4-isocyanatopentane is CC(CCCCl)N=C=O.
What is the InChIKey of 1-chloro-4-isocyanatopentane?
The InChIKey is HTCIKKUAJVINNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-6(8-5-9)3-2-4-7/h6H,2-4H2,1H3.
What are the key properties of 1-chloro-4-isocyanatopentane?
1-chloro-4-isocyanatopentane has a molecular weight of 147.60 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanatopentane is sourced from PubChem (CID 158579736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).