1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C32H40N6O6 — CID 157422687

IUPAC1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NCC1CCCC(CN=C=O)C1.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C12H18N2O2.C10H14N2O2.C10H8N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;2*13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h10H,4-7H2,1-3H3;9-10H,1-6H2;1-4H,5-6H2
InChIKeyBPPBMBOHRBKHPC-UHFFFAOYSA-N
MW604.71 g/mol
LogP5.07
Rot. Bonds11

About 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 157422687) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Name1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID157422687
Molecular FormulaC32H40N6O6
Molecular Weight604.71 g/mol
Exact Mass604.30
IUPAC Name1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NCC1CCCC(CN=C=O)C1.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C12H18N2O2.C10H14N2O2.C10H8N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;2*13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h10H,4-7H2,1-3H3;9-10H,1-6H2;1-4H,5-6H2
InChIKeyBPPBMBOHRBKHPC-UHFFFAOYSA-N
XLogP5.07
TPSA176.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 157422687) is 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.O=C=NCC1CCCC(CN=C=O)C1.O=C=NCc1cccc(CN=C=O)c1.
What is the InChIKey of 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is BPPBMBOHRBKHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C10H14N2O2.C10H8N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;2*13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h10H,4-7H2,1-3H3;9-10H,1-6H2;1-4H,5-6H2.
What are the key properties of 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 604.71 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 157422687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).