1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid

C16H20N4O4 — CID 172773224

IUPAC1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid
SMILESN=C=O.O=C=NCCCC1CC2(CN=C=O)CC1CC2CN=C=O
InChIInChI=1S/C15H19N3O3.CHNO/c19-9-16-3-1-2-12-5-15(8-18-11-21)6-13(12)4-14(15)7-17-10-20;2-1-3/h12-14H,1-8H2;2H
InChIKeyNFWWPGWPXQMNNX-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.71
Rot. Bonds8

About 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid

1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid (PubChem CID 172773224) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid.

Molecular Properties

Compound Name1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid
PubChem CID172773224
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid
SMILESN=C=O.O=C=NCCCC1CC2(CN=C=O)CC1CC2CN=C=O
InChIInChI=1S/C15H19N3O3.CHNO/c19-9-16-3-1-2-12-5-15(8-18-11-21)6-13(12)4-14(15)7-17-10-20;2-1-3/h12-14H,1-8H2;2H
InChIKeyNFWWPGWPXQMNNX-UHFFFAOYSA-N
XLogP1.71
TPSA129.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 87217969
3-(isocyanatomethyl)-5-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 150292524
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
CID 174486746
2-(2-isocyanatoethyl)-3,5-bis(isocyanatomethyl)-6-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 175344345
2,5-bis(isocyanatomethyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;1-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 175187607
3-(2-isocyanatoethyl)-1-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 143349923
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
7-(2-isocyanatoethyl)-2-(isocyanatomethyl)bicyclo[2.2.1]heptane
CID 129294169

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid?
The IUPAC name of 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid (CID 172773224) is 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid.
What is the SMILES notation for 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid?
The canonical SMILES for 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid is N=C=O.O=C=NCCCC1CC2(CN=C=O)CC1CC2CN=C=O.
What is the InChIKey of 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid?
The InChIKey is NFWWPGWPXQMNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.CHNO/c19-9-16-3-1-2-12-5-15(8-18-11-21)6-13(12)4-14(15)7-17-10-20;2-1-3/h12-14H,1-8H2;2H.
What are the key properties of 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid?
1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid has a molecular weight of 332.36 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(isocyanatomethyl)-5-(3-isocyanatopropyl)bicyclo[2.2.1]heptane;isocyanic acid is sourced from PubChem (CID 172773224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).