1,2-bis(1-isocyanatopropyl)adamantane

C18H26N2O2 — CID 22141921

IUPAC1,2-bis(1-isocyanatopropyl)adamantane
SMILESCCC(N=C=O)C1C2CC3CC(C2)CC1(C(CC)N=C=O)C3
InChIInChI=1S/C18H26N2O2/c1-3-15(19-10-21)17-14-6-12-5-13(7-14)9-18(17,8-12)16(4-2)20-11-22/h12-17H,3-9H2,1-2H3
InChIKeyKDMPTSSFPWTBPU-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.66
Rot. Bonds6

About 1,2-bis(1-isocyanatopropyl)adamantane

1,2-bis(1-isocyanatopropyl)adamantane (PubChem CID 22141921) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1,2-bis(1-isocyanatopropyl)adamantane.

Molecular Properties

Compound Name1,2-bis(1-isocyanatopropyl)adamantane
PubChem CID22141921
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1,2-bis(1-isocyanatopropyl)adamantane
SMILESCCC(N=C=O)C1C2CC3CC(C2)CC1(C(CC)N=C=O)C3
InChIInChI=1S/C18H26N2O2/c1-3-15(19-10-21)17-14-6-12-5-13(7-14)9-18(17,8-12)16(4-2)20-11-22/h12-17H,3-9H2,1-2H3
InChIKeyKDMPTSSFPWTBPU-UHFFFAOYSA-N
XLogP3.66
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yladamantan-1-ol
CID 139951013
1-(1-chloropropyl)adamantane
CID 89114762
1-isocyanatotricyclo[3.3.1.03,7]nonane
CID 139505844
1-(2-adamantyl)-4-ethylpiperazine
CID 783904
N-(1-adamantyl)propan-1-imine
CID 5136240
(2R,5S,7R)-1-(1-aminoethyl)adamantan-2-ol
CID 102057489
(5S,7R)-N,N-dimethyl-2-propan-2-yladamantan-1-amine
CID 71520469
2-bromo-2-(2-methyl-1-adamantyl)acetic acid
CID 87461971
2-(2-amino-1-adamantyl)propanoic acid
CID 70418861
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
N,N-diethyladamantan-2-amine
CID 14054651
4-ethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 59157224

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-isocyanatopropyl)adamantane?
The IUPAC name of 1,2-bis(1-isocyanatopropyl)adamantane (CID 22141921) is 1,2-bis(1-isocyanatopropyl)adamantane.
What is the SMILES notation for 1,2-bis(1-isocyanatopropyl)adamantane?
The canonical SMILES for 1,2-bis(1-isocyanatopropyl)adamantane is CCC(N=C=O)C1C2CC3CC(C2)CC1(C(CC)N=C=O)C3.
What is the InChIKey of 1,2-bis(1-isocyanatopropyl)adamantane?
The InChIKey is KDMPTSSFPWTBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-15(19-10-21)17-14-6-12-5-13(7-14)9-18(17,8-12)16(4-2)20-11-22/h12-17H,3-9H2,1-2H3.
What are the key properties of 1,2-bis(1-isocyanatopropyl)adamantane?
1,2-bis(1-isocyanatopropyl)adamantane has a molecular weight of 302.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-isocyanatopropyl)adamantane is sourced from PubChem (CID 22141921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).