1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane

C19H20N4O4 — CID 88626829

IUPAC1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane
SMILESCC1CCC(N=C=O)CC1N=C=O.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C9H12N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-4H,5-6H2;7-9H,2-4H2,1H3
InChIKeyFAJFWFVXKJCBSU-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.57
Rot. Bonds6

About 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane

1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane (PubChem CID 88626829) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane.

Molecular Properties

Compound Name1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane
PubChem CID88626829
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane
SMILESCC1CCC(N=C=O)CC1N=C=O.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C9H12N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-4H,5-6H2;7-9H,2-4H2,1H3
InChIKeyFAJFWFVXKJCBSU-UHFFFAOYSA-N
XLogP2.57
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.57
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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Related Compounds

1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
1,3-bis(isocyanatomethyl)benzene;1,3-bis(isocyanatomethyl)cyclohexane;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 157422687
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane
CID 117338027
1-cyclobutyloxy-3-(isocyanatomethyl)benzene
CID 117291474
1-(isocyanatomethyl)-3-nitrosobenzene
CID 88911832
3-[3-(isocyanatomethyl)phenyl]thietane
CID 117293755
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
1-isocyanato-3-[(3-isocyanatocyclohexyl)methyl]benzene
CID 57166347
4-[3-(isocyanatomethyl)phenyl]-1,3-dihydroimidazol-2-one
CID 117306333
4-[2-bromo-4-(isocyanatomethyl)phenyl]thiane
CID 117497301

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane?
The IUPAC name of 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane (CID 88626829) is 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane.
What is the SMILES notation for 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane?
The canonical SMILES for 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane is CC1CCC(N=C=O)CC1N=C=O.O=C=NCc1cccc(CN=C=O)c1.
What is the InChIKey of 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane?
The InChIKey is FAJFWFVXKJCBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C9H12N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-7-2-3-8(10-5-12)4-9(7)11-6-13/h1-4H,5-6H2;7-9H,2-4H2,1H3.
What are the key properties of 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane?
1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane has a molecular weight of 368.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(isocyanatomethyl)benzene;2,4-diisocyanato-1-methylcyclohexane is sourced from PubChem (CID 88626829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).