1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane

C17H26N2O2 — CID 135184106

IUPAC1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
SMILESO=C=NC1CCCCC(CC2CCCCC(N=C=O)C2)C1
InChIInChI=1S/C17H26N2O2/c20-12-18-16-7-3-1-5-14(10-16)9-15-6-2-4-8-17(11-15)19-13-21/h14-17H,1-11H2
InChIKeyIVCHYFWDLRNLMY-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.95
Rot. Bonds4

About 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane

1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane (PubChem CID 135184106) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
PubChem CID135184106
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
SMILESO=C=NC1CCCCC(CC2CCCCC(N=C=O)C2)C1
InChIInChI=1S/C17H26N2O2/c20-12-18-16-7-3-1-5-14(10-16)9-15-6-2-4-8-17(11-15)19-13-21/h14-17H,1-11H2
InChIKeyIVCHYFWDLRNLMY-UHFFFAOYSA-N
XLogP3.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine
CID 58764371
1,6-diisocyanatocyclodecane
CID 126756380
2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane
CID 156560207
1,3,5-triisocyanatocycloheptane
CID 23117291
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
CID 87209238
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane
CID 159620253
trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
CID 130763679
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane
CID 161048678
2-(3-isocyanatocyclohexyl)ethenone
CID 141030781
(3-isocyanatocyclopentyl)oxycyclohexane
CID 83834564
1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene
CID 57166347

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane?
The IUPAC name of 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane (CID 135184106) is 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane.
What is the SMILES notation for 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane?
The canonical SMILES for 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane is O=C=NC1CCCCC(CC2CCCCC(N=C=O)C2)C1.
What is the InChIKey of 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane?
The InChIKey is IVCHYFWDLRNLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-12-18-16-7-3-1-5-14(10-16)9-15-6-2-4-8-17(11-15)19-13-21/h14-17H,1-11H2.
What are the key properties of 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane?
1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane has a molecular weight of 290.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane is sourced from PubChem (CID 135184106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).