(E)-3-(dimethylamino)-2-isocyanoprop-2-enal

C6H8N2O — CID 123642152

IUPAC(E)-3-(dimethylamino)-2-isocyanoprop-2-enal
SMILES[C-]#[N+]/C(C=O)=C/N(C)C
InChIInChI=1S/C6H8N2O/c1-7-6(5-9)4-8(2)3/h4-5H,2-3H3/b6-4+
InChIKeyFBVLCPWZJDOHOD-GQCTYLIASA-N
MW124.14 g/mol
LogP0.51
Rot. Bonds2

About (E)-3-(dimethylamino)-2-isocyanoprop-2-enal

(E)-3-(dimethylamino)-2-isocyanoprop-2-enal (PubChem CID 123642152) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-isocyanoprop-2-enal.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-isocyanoprop-2-enal
PubChem CID123642152
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name(E)-3-(dimethylamino)-2-isocyanoprop-2-enal
SMILES[C-]#[N+]/C(C=O)=C/N(C)C
InChIInChI=1S/C6H8N2O/c1-7-6(5-9)4-8(2)3/h4-5H,2-3H3/b6-4+
InChIKeyFBVLCPWZJDOHOD-GQCTYLIASA-N
XLogP0.51
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dimethylaminoacroleine
CID 12773248
2-Amino-3-(dimethylamino)prop-2-enal
CID 76224519
2-Propenal, 2-(diethylamino)-3-(dimethylamino)-
CID 5367695
2-Propenal, 2,3-bis(dimethylamino)-
CID 5371442
2-Propenal, 3-(dimethylamino)-2-(methylamino)-
CID 5371636
2-(Diethylamino)prop-2-enal
CID 12773250
2-[Ethenyl(methyl)amino]prop-2-enal
CID 142840242
(Z)-2,3-bis(methylideneamino)prop-2-enal;N,N-dimethylmethanamine;ethane
CID 143336148
2-[methyl-[(Z)-prop-1-enyl]amino]prop-2-enal
CID 143555959
2-[Ethyl(methyl)amino]prop-2-enal
CID 164040586
2,3-Bis(dimethylamino)prop-2-enal
CID 580472
3-(Dimethylamino)-2-(methylamino)prop-2-enal
CID 581733

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-isocyanoprop-2-enal?
The IUPAC name of (E)-3-(dimethylamino)-2-isocyanoprop-2-enal (CID 123642152) is (E)-3-(dimethylamino)-2-isocyanoprop-2-enal.
What is the SMILES notation for (E)-3-(dimethylamino)-2-isocyanoprop-2-enal?
The canonical SMILES for (E)-3-(dimethylamino)-2-isocyanoprop-2-enal is [C-]#[N+]/C(C=O)=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-2-isocyanoprop-2-enal?
The InChIKey is FBVLCPWZJDOHOD-GQCTYLIASA-N. The full InChI is InChI=1S/C6H8N2O/c1-7-6(5-9)4-8(2)3/h4-5H,2-3H3/b6-4+.
What are the key properties of (E)-3-(dimethylamino)-2-isocyanoprop-2-enal?
(E)-3-(dimethylamino)-2-isocyanoprop-2-enal has a molecular weight of 124.14 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-isocyanoprop-2-enal is sourced from PubChem (CID 123642152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).