methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate

C20H20Cl2N4O3 — CID 21441601

IUPACmethanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
SMILESCO.COC(=O)/C(C)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C19H16Cl2N4O2.CH4O/c1-11(19(26)27-2)24-25-17-10-22-18(13-5-3-4-6-15(13)21)14-9-12(20)7-8-16(14)23-17;1-2/h3-9H,10H2,1-2H3,(H,23,25);2H,1H3/b24-11-;
InChIKeyPUDCBRDPBKRWLI-VAYBTIOZSA-N
MW435.31 g/mol
LogP3.62
Rot. Bonds3

About methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate

methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate (PubChem CID 21441601) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate.

Molecular Properties

Compound Namemethanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
PubChem CID21441601
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Namemethanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate
SMILESCO.COC(=O)/C(C)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C19H16Cl2N4O2.CH4O/c1-11(19(26)27-2)24-25-17-10-22-18(13-5-3-4-6-15(13)21)14-9-12(20)7-8-16(14)23-17;1-2/h3-9H,10H2,1-2H3,(H,23,25);2H,1H3/b24-11-;
InChIKeyPUDCBRDPBKRWLI-VAYBTIOZSA-N
XLogP3.62
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
The IUPAC name of methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate (CID 21441601) is methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate.
What is the SMILES notation for methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
The canonical SMILES for methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate is CO.COC(=O)/C(C)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
The InChIKey is PUDCBRDPBKRWLI-VAYBTIOZSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2.CH4O/c1-11(19(26)27-2)24-25-17-10-22-18(13-5-3-4-6-15(13)21)14-9-12(20)7-8-16(14)23-17;1-2/h3-9H,10H2,1-2H3,(H,23,25);2H,1H3/b24-11-;.
What are the key properties of methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate?
methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate has a molecular weight of 435.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propanoate is sourced from PubChem (CID 21441601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).