methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate

C8H12N2O2 — CID 143469115

IUPACmethyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate
SMILESC=C/C(=C\N=C)N(C)C(=O)OC
InChIInChI=1S/C8H12N2O2/c1-5-7(6-9-2)10(3)8(11)12-4/h5-6H,1-2H2,3-4H3/b7-6+
InChIKeyQYURFCMRUSHQLB-VOTSOKGWSA-N
MW168.20 g/mol
LogP1.41
Rot. Bonds3

About methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate

methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate (PubChem CID 143469115) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate
PubChem CID143469115
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate
SMILESC=C/C(=C\N=C)N(C)C(=O)OC
InChIInChI=1S/C8H12N2O2/c1-5-7(6-9-2)10(3)8(11)12-4/h5-6H,1-2H2,3-4H3/b7-6+
InChIKeyQYURFCMRUSHQLB-VOTSOKGWSA-N
XLogP1.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate?
The IUPAC name of methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate (CID 143469115) is methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate.
What is the SMILES notation for methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate?
The canonical SMILES for methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate is C=C/C(=C\N=C)N(C)C(=O)OC.
What is the InChIKey of methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate?
The InChIKey is QYURFCMRUSHQLB-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-7(6-9-2)10(3)8(11)12-4/h5-6H,1-2H2,3-4H3/b7-6+.
What are the key properties of methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate?
methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate has a molecular weight of 168.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]carbamate is sourced from PubChem (CID 143469115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).