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

C15H17N3O3 — CID 174964080

IUPAC1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid
SMILESCc1c(C)c(C)c(CN=C=O)c(CN=C=O)c1C.N=C=O
InChIInChI=1S/C14H16N2O2.CHNO/c1-9-10(2)12(4)14(6-16-8-18)13(11(9)3)5-15-7-17;2-1-3/h5-6H2,1-4H3;2H
InChIKeyCCWZTZFZALZFII-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.49
Rot. Bonds4

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

1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid (PubChem CID 174964080) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid.

Molecular Properties

Compound Name1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid
PubChem CID174964080
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid
SMILESCc1c(C)c(C)c(CN=C=O)c(CN=C=O)c1C.N=C=O
InChIInChI=1S/C14H16N2O2.CHNO/c1-9-10(2)12(4)14(6-16-8-18)13(11(9)3)5-15-7-17;2-1-3/h5-6H2,1-4H3;2H
InChIKeyCCWZTZFZALZFII-UHFFFAOYSA-N
XLogP2.49
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3,4,5,6-tetramethylbenzene;isocyanic acid?
The IUPAC name of 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid (CID 174964080) is 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid.
What is the SMILES notation for 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid?
The canonical SMILES for 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid is Cc1c(C)c(C)c(CN=C=O)c(CN=C=O)c1C.N=C=O.
What is the InChIKey of 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid?
The InChIKey is CCWZTZFZALZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.CHNO/c1-9-10(2)12(4)14(6-16-8-18)13(11(9)3)5-15-7-17;2-1-3/h5-6H2,1-4H3;2H.
What are the key properties of 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid?
1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid has a molecular weight of 287.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene;isocyanic acid is sourced from PubChem (CID 174964080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).