1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane

C13H20N2O2 — CID 19426414

IUPAC1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
SMILESO=C=NCCCC1(CN=C=O)CCCCCC1
InChIInChI=1S/C13H20N2O2/c16-11-14-9-5-8-13(10-15-12-17)6-3-1-2-4-7-13/h1-10H2
InChIKeyDDQVJQHTBAKBPH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.78
Rot. Bonds6

About 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane

1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane (PubChem CID 19426414) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane.

Molecular Properties

Compound Name1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
PubChem CID19426414
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
SMILESO=C=NCCCC1(CN=C=O)CCCCCC1
InChIInChI=1S/C13H20N2O2/c16-11-14-9-5-8-13(10-15-12-17)6-3-1-2-4-7-13/h1-10H2
InChIKeyDDQVJQHTBAKBPH-UHFFFAOYSA-N
XLogP2.78
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane?
The IUPAC name of 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane (CID 19426414) is 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane.
What is the SMILES notation for 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane?
The canonical SMILES for 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane is O=C=NCCCC1(CN=C=O)CCCCCC1.
What is the InChIKey of 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane?
The InChIKey is DDQVJQHTBAKBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-11-14-9-5-8-13(10-15-12-17)6-3-1-2-4-7-13/h1-10H2.
What are the key properties of 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane?
1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane has a molecular weight of 236.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane is sourced from PubChem (CID 19426414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).