N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide

C9H12N3O3P — CID 142187773

IUPACN-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide
SMILESCC1=C(/C=C\NC=O)NC(=O)CC(=O)N1P
InChIInChI=1S/C9H12N3O3P/c1-6-7(2-3-10-5-13)11-8(14)4-9(15)12(6)16/h2-3,5H,4,16H2,1H3,(H,10,13)(H,11,14)/b3-2-
InChIKeyVVLXLKDOTBYPHL-IHWYPQMZSA-N
MW241.19 g/mol
LogP-0.38
Rot. Bonds3

About N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide

N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide (PubChem CID 142187773) has the molecular formula C9H12N3O3P and a molecular weight of 241.19 g/mol. Its IUPAC name is N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide.

Molecular Properties

Compound NameN-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide
PubChem CID142187773
Molecular FormulaC9H12N3O3P
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC NameN-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide
SMILESCC1=C(/C=C\NC=O)NC(=O)CC(=O)N1P
InChIInChI=1S/C9H12N3O3P/c1-6-7(2-3-10-5-13)11-8(14)4-9(15)12(6)16/h2-3,5H,4,16H2,1H3,(H,10,13)(H,11,14)/b3-2-
InChIKeyVVLXLKDOTBYPHL-IHWYPQMZSA-N
XLogP-0.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide?
The IUPAC name of N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide (CID 142187773) is N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide.
What is the SMILES notation for N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide?
The canonical SMILES for N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide is CC1=C(/C=C\NC=O)NC(=O)CC(=O)N1P.
What is the InChIKey of N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide?
The InChIKey is VVLXLKDOTBYPHL-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H12N3O3P/c1-6-7(2-3-10-5-13)11-8(14)4-9(15)12(6)16/h2-3,5H,4,16H2,1H3,(H,10,13)(H,11,14)/b3-2-.
What are the key properties of N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide?
N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide has a molecular weight of 241.19 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(3-methyl-5,7-dioxo-4-phosphanyl-1H-1,4-diazepin-2-yl)ethenyl]formamide is sourced from PubChem (CID 142187773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).