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

C6H8N2O — CID 143633912

IUPACN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide
SMILESC=C/C(=C\N=C)NC=O
InChIInChI=1S/C6H8N2O/c1-3-6(4-7-2)8-5-9/h3-5H,1-2H2,(H,8,9)/b6-4+
InChIKeyKNKDLPKSQUCTKB-GQCTYLIASA-N
MW124.14 g/mol
LogP0.46
Rot. Bonds4

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

N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide (PubChem CID 143633912) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide.

Molecular Properties

Compound NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide
PubChem CID143633912
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC NameN-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide
SMILESC=C/C(=C\N=C)NC=O
InChIInChI=1S/C6H8N2O/c1-3-6(4-7-2)8-5-9/h3-5H,1-2H2,(H,8,9)/b6-4+
InChIKeyKNKDLPKSQUCTKB-GQCTYLIASA-N
XLogP0.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]formamide
CID 142315357
N-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]formamide
CID 143106868
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]acetamide;toluene
CID 142217474
(1E)-N-benzyl-1-(methylideneamino)buta-1,3-dien-2-amine
CID 156645928
(1E)-1-(methylideneamino)buta-1,3-dien-2-ol
CID 143277804
(E)-N-ethenyl-1-(methylideneamino)prop-1-en-2-amine
CID 156715477
N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021
N-formylprop-2-enamide;N-methylformamide
CID 159760738
(1E)-2-methyl-1-(methylideneamino)penta-1,4-dien-3-one
CID 118428989
N-[(Z)-1-amino-3-oxoprop-1-en-2-yl]formamide
CID 135052371
ethane;methanamine;(3Z)-3-[(methylideneamino)methylidene]pent-4-enal
CID 143775554
ethane;1-fluoro-2-methylbenzene;N-[(3E)-hexa-1,3,5-trien-3-yl]formamide
CID 143900311

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide?
The IUPAC name of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide (CID 143633912) is N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide.
What is the SMILES notation for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide?
The canonical SMILES for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide is C=C/C(=C\N=C)NC=O.
What is the InChIKey of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide?
The InChIKey is KNKDLPKSQUCTKB-GQCTYLIASA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-6(4-7-2)8-5-9/h3-5H,1-2H2,(H,8,9)/b6-4+.
What are the key properties of N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide?
N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide has a molecular weight of 124.14 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]formamide is sourced from PubChem (CID 143633912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).