ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate

C22H22BrN5O4 — CID 173455502

IUPACethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(C)C(CBr)=NNC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1
InChIInChI=1S/C22H22BrN5O4/c1-3-32-22(29)14(2)19(12-23)26-27-20-13-24-21(15-7-5-4-6-8-15)17-11-16(28(30)31)9-10-18(17)25-20/h4-11,14H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyQZLWHJPMEJHSSN-UHFFFAOYSA-N
MW500.35 g/mol
LogP4.02
Rot. Bonds7

About ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate

ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate (PubChem CID 173455502) has the molecular formula C22H22BrN5O4 and a molecular weight of 500.35 g/mol. Its IUPAC name is ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate
PubChem CID173455502
Molecular FormulaC22H22BrN5O4
Molecular Weight500.35 g/mol
Exact Mass499.09
IUPAC Nameethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate
SMILESCCOC(=O)C(C)C(CBr)=NNC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1
InChIInChI=1S/C22H22BrN5O4/c1-3-32-22(29)14(2)19(12-23)26-27-20-13-24-21(15-7-5-4-6-8-15)17-11-16(28(30)31)9-10-18(17)25-20/h4-11,14H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyQZLWHJPMEJHSSN-UHFFFAOYSA-N
XLogP4.02
TPSA118.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
Nitrazepam sodium
CID 176507617
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
CID 21266006
[(7-nitro-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)amino] N-[3-(trifluoromethyl)phenyl]carbamate
CID 88735994
[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)amino] N-phenylcarbamate
CID 12785863
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
CID 57285422
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate?
The IUPAC name of ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate (CID 173455502) is ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate is CCOC(=O)C(C)C(CBr)=NNC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1.
What is the InChIKey of ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate?
The InChIKey is QZLWHJPMEJHSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4/c1-3-32-22(29)14(2)19(12-23)26-27-20-13-24-21(15-7-5-4-6-8-15)17-11-16(28(30)31)9-10-18(17)25-20/h4-11,14H,3,12-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate?
ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate has a molecular weight of 500.35 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate is sourced from PubChem (CID 173455502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).