5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene

C11H12N2 — CID 141319549

IUPAC5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene
SMILES[C-]#[N+]C([N+]#[C-])C1(C)C=CC=CC1C
InChIInChI=1S/C11H12N2/c1-9-7-5-6-8-11(9,2)10(12-3)13-4/h5-10H,1-2H3
InChIKeyLQRCCSVZCLXLAE-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.92
Rot. Bonds1

About 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene

5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 141319549) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene
PubChem CID141319549
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene
SMILES[C-]#[N+]C([N+]#[C-])C1(C)C=CC=CC1C
InChIInChI=1S/C11H12N2/c1-9-7-5-6-8-11(9,2)10(12-3)13-4/h5-10H,1-2H3
InChIKeyLQRCCSVZCLXLAE-UHFFFAOYSA-N
XLogP2.92
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine
CID 67656494
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene
CID 141115127
(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 66826478
(1,6-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 140980510
1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-dimethylbenzene
CID 141380218
zinc (1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanyl-dioxido-sulfanylidene-λ5-phosphane
CID 141081758
(1,6-dimethylcyclohexa-2,4-dien-1-yl) carbamate
CID 141274704
5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
2-[(1S,6S)-1,6-dimethylcyclohexa-2,4-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 97049712

Frequently Asked Questions

What is the IUPAC name of 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene (CID 141319549) is 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene is [C-]#[N+]C([N+]#[C-])C1(C)C=CC=CC1C.
What is the InChIKey of 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is LQRCCSVZCLXLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-9-7-5-6-8-11(9,2)10(12-3)13-4/h5-10H,1-2H3.
What are the key properties of 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene?
5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 172.23 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 141319549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).