4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline

C13H13N3O — CID 18730779

IUPAC4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline
SMILES[C-]#[N+]C(=Cc1ccc(N(C)C)cc1OC)[N+]#[C-]
InChIInChI=1S/C13H13N3O/c1-14-13(15-2)8-10-6-7-11(16(3)4)9-12(10)17-5/h6-9H,3-5H3
InChIKeyQCJTWZHYMROVHU-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.90
Rot. Bonds3

About 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline

4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline (PubChem CID 18730779) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline
PubChem CID18730779
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline
SMILES[C-]#[N+]C(=Cc1ccc(N(C)C)cc1OC)[N+]#[C-]
InChIInChI=1S/C13H13N3O/c1-14-13(15-2)8-10-6-7-11(16(3)4)9-12(10)17-5/h6-9H,3-5H3
InChIKeyQCJTWZHYMROVHU-UHFFFAOYSA-N
XLogP2.90
TPSA21.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(dimethylamino)-2-methoxyphenyl]formamide
CID 168653974
2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 59722345
(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one
CID 46239243
4-methoxy-N,N-dimethylquinolin-6-amine
CID 157042980
3-iodo-4-methoxy-N,N-dimethylaniline
CID 131552436
4-methoxy-1-N,1-N-dimethylbenzene-1,3-diamine
CID 30029908
4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 101371882
4-[(E)-2,3-dihydroindolizin-4-ium-1-ylidenemethyl]-3-methoxy-N,N-dimethylaniline bromide
CID 159035866
5-(dimethylamino)-2-methoxybenzenediazonium
CID 57013987
1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
CID 86626449
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706
2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
CID 132603553

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline?
The IUPAC name of 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline (CID 18730779) is 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline?
The canonical SMILES for 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline is [C-]#[N+]C(=Cc1ccc(N(C)C)cc1OC)[N+]#[C-].
What is the InChIKey of 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline?
The InChIKey is QCJTWZHYMROVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-14-13(15-2)8-10-6-7-11(16(3)4)9-12(10)17-5/h6-9H,3-5H3.
What are the key properties of 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline?
4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline has a molecular weight of 227.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 18730779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).