1-chloro-7-isocyanatoheptane

C8H14ClNO — CID 19019022

IUPAC1-chloro-7-isocyanatoheptane
SMILESO=C=NCCCCCCCCl
InChIInChI=1S/C8H14ClNO/c9-6-4-2-1-3-5-7-10-8-11/h1-7H2
InChIKeyDCAJBWZJBUPVEZ-UHFFFAOYSA-N
MW175.66 g/mol
LogP2.51
Rot. Bonds7

About 1-chloro-7-isocyanatoheptane

1-chloro-7-isocyanatoheptane (PubChem CID 19019022) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-chloro-7-isocyanatoheptane.

Molecular Properties

Compound Name1-chloro-7-isocyanatoheptane
PubChem CID19019022
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-chloro-7-isocyanatoheptane
SMILESO=C=NCCCCCCCCl
InChIInChI=1S/C8H14ClNO/c9-6-4-2-1-3-5-7-10-8-11/h1-7H2
InChIKeyDCAJBWZJBUPVEZ-UHFFFAOYSA-N
XLogP2.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 52.51
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

1-chloro-9-isocyanatononane
CID 154333872
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
dichloro(29-isocyanatononacosyl)silane
CID 173135923
dichloro(37-isocyanatoheptatriacontyl)silane
CID 173136579
dichloro(15-isocyanatopentadecyl)silane
CID 173135794
dichloro(13-isocyanatotridecyl)silane
CID 173136330
1-fluoro-6-isocyanatohexane
CID 83854345
27-isocyanatoheptacosane-1-thiol
CID 87683899
1-bromo-12-isocyanatododecane
CID 88839405
1-fluoro-14-isocyanatotetradecane
CID 171060665

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-isocyanatoheptane?
The IUPAC name of 1-chloro-7-isocyanatoheptane (CID 19019022) is 1-chloro-7-isocyanatoheptane.
What is the SMILES notation for 1-chloro-7-isocyanatoheptane?
The canonical SMILES for 1-chloro-7-isocyanatoheptane is O=C=NCCCCCCCCl.
What is the InChIKey of 1-chloro-7-isocyanatoheptane?
The InChIKey is DCAJBWZJBUPVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c9-6-4-2-1-3-5-7-10-8-11/h1-7H2.
What are the key properties of 1-chloro-7-isocyanatoheptane?
1-chloro-7-isocyanatoheptane has a molecular weight of 175.66 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-isocyanatoheptane is sourced from PubChem (CID 19019022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).