dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate

C15H15ClN4O7 — CID 92530972

IUPACdimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate
SMILESCOC(=O)/C(=N/NC(N)=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O7/c1-26-13(23)9(10(14(24)27-2)19-20-15(17)25)11(21)12(22)18-8-5-3-7(16)4-6-8/h3-6,9H,1-2H3,(H,18,22)(H3,17,20,25)/b19-10+/t9-/m0/s1
InChIKeyKUAQIOGYHHOVDZ-XHYWODOQSA-N
MW398.76 g/mol
LogP-0.17
Rot. Bonds7

About dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate

dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate (PubChem CID 92530972) has the molecular formula C15H15ClN4O7 and a molecular weight of 398.76 g/mol. Its IUPAC name is dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate
PubChem CID92530972
Molecular FormulaC15H15ClN4O7
Molecular Weight398.76 g/mol
Exact Mass398.06
IUPAC Namedimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate
SMILESCOC(=O)/C(=N/NC(N)=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN4O7/c1-26-13(23)9(10(14(24)27-2)19-20-15(17)25)11(21)12(22)18-8-5-3-7(16)4-6-8/h3-6,9H,1-2H3,(H,18,22)(H3,17,20,25)/b19-10+/t9-/m0/s1
InChIKeyKUAQIOGYHHOVDZ-XHYWODOQSA-N
XLogP-0.17
TPSA166.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate?
The IUPAC name of dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate (CID 92530972) is dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate.
What is the SMILES notation for dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate?
The canonical SMILES for dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate is COC(=O)/C(=N/NC(N)=O)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate?
The InChIKey is KUAQIOGYHHOVDZ-XHYWODOQSA-N. The full InChI is InChI=1S/C15H15ClN4O7/c1-26-13(23)9(10(14(24)27-2)19-20-15(17)25)11(21)12(22)18-8-5-3-7(16)4-6-8/h3-6,9H,1-2H3,(H,18,22)(H3,17,20,25)/b19-10+/t9-/m0/s1.
What are the key properties of dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate?
dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate has a molecular weight of 398.76 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate is sourced from PubChem (CID 92530972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).