1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene

C24H24N4O4 — CID 87694803

IUPAC1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
SMILESCc1c(C)c(C)c(CN=C=O)c(CN=C=O)c1C.O=C=NCc1ccccc1CN=C=O
InChIInChI=1S/C14H16N2O2.C10H8N2O2/c1-9-10(2)12(4)14(6-16-8-18)13(11(9)3)5-15-7-17;13-7-11-5-9-3-1-2-4-10(9)6-12-8-14/h5-6H2,1-4H3;1-4H,5-6H2
InChIKeyCUDVQGCYFTZPFW-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.95
Rot. Bonds8

About 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene

1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene (PubChem CID 87694803) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene.

Molecular Properties

Compound Name1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
PubChem CID87694803
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
SMILESCc1c(C)c(C)c(CN=C=O)c(CN=C=O)c1C.O=C=NCc1ccccc1CN=C=O
InChIInChI=1S/C14H16N2O2.C10H8N2O2/c1-9-10(2)12(4)14(6-16-8-18)13(11(9)3)5-15-7-17;13-7-11-5-9-3-1-2-4-10(9)6-12-8-14/h5-6H2,1-4H3;1-4H,5-6H2
InChIKeyCUDVQGCYFTZPFW-UHFFFAOYSA-N
XLogP3.95
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene?
The IUPAC name of 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene (CID 87694803) is 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene.
What is the SMILES notation for 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene?
The canonical SMILES for 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene is Cc1c(C)c(C)c(CN=C=O)c(CN=C=O)c1C.O=C=NCc1ccccc1CN=C=O.
What is the InChIKey of 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene?
The InChIKey is CUDVQGCYFTZPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C10H8N2O2/c1-9-10(2)12(4)14(6-16-8-18)13(11(9)3)5-15-7-17;13-7-11-5-9-3-1-2-4-10(9)6-12-8-14/h5-6H2,1-4H3;1-4H,5-6H2.
What are the key properties of 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene?
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene has a molecular weight of 432.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene is sourced from PubChem (CID 87694803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).