(2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal

C8H15N2O2P — CID 168878863

IUPAC(2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal
SMILESCN(C)/C=C(\C=O)C(=O)CN(C)P
InChIInChI=1S/C8H15N2O2P/c1-9(2)4-7(6-11)8(12)5-10(3)13/h4,6H,5,13H2,1-3H3/b7-4+
InChIKeyCXJGAUAWPCJYMU-QPJJXVBHSA-N
MW202.19 g/mol
LogP-0.08
Rot. Bonds5

About (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal

(2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal (PubChem CID 168878863) has the molecular formula C8H15N2O2P and a molecular weight of 202.19 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal
PubChem CID168878863
Molecular FormulaC8H15N2O2P
Molecular Weight202.19 g/mol
Exact Mass202.09
IUPAC Name(2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal
SMILESCN(C)/C=C(\C=O)C(=O)CN(C)P
InChIInChI=1S/C8H15N2O2P/c1-9(2)4-7(6-11)8(12)5-10(3)13/h4,6H,5,13H2,1-3H3/b7-4+
InChIKeyCXJGAUAWPCJYMU-QPJJXVBHSA-N
XLogP-0.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal 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

(2E)-2-(dimethylaminomethylidene)-3-oxobutanal
CID 88579820
(2Z)-2-(dimethylaminomethylidene)-3-oxobutanal
CID 89112683
(E)-3-(dimethylamino)-N,2-diformylprop-2-enamide
CID 42644716
(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid
CID 135176385
(E)-1-(dimethylamino)-2-methylpent-1-en-3-one
CID 12867317
3-(dimethylamino)-2-(2-methoxyethoxy)prop-2-enal
CID 86171978
2-(dimethylaminomethylidene)-3-oxopentanoic acid
CID 57160040
1-(dimethylamino)-2-methylhex-1-en-3-one
CID 71321617
3-(dimethylamino)-2-methoxyprop-2-enal
CID 29417541
(Z)-3-(dimethylamino)-2-methoxyprop-2-enal
CID 13018403
2-(dimethylaminomethylidene)pent-4-enoic acid
CID 87527389
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal (CID 168878863) is (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal is CN(C)/C=C(\C=O)C(=O)CN(C)P.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal?
The InChIKey is CXJGAUAWPCJYMU-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H15N2O2P/c1-9(2)4-7(6-11)8(12)5-10(3)13/h4,6H,5,13H2,1-3H3/b7-4+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal?
(2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal has a molecular weight of 202.19 g/mol, XLogP of -0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-4-[methyl(phosphanyl)amino]-3-oxobutanal is sourced from PubChem (CID 168878863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).