(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol

C18H15BrClN5O3 — CID 88823049

IUPAC(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(N/N=C(\CO)CBr)=N2
InChIInChI=1S/C18H15BrClN5O3/c19-8-11(10-26)23-24-17-9-21-18(13-3-1-2-4-15(13)20)14-7-12(25(27)28)5-6-16(14)22-17/h1-7,26H,8-10H2,(H,22,24)/b23-11-
InChIKeyVVNXQSQDQGQTMQ-KSEXSDGBSA-N
MW464.71 g/mol
LogP3.46
Rot. Bonds5

About (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol

(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol (PubChem CID 88823049) has the molecular formula C18H15BrClN5O3 and a molecular weight of 464.71 g/mol. Its IUPAC name is (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol.

Molecular Properties

Compound Name(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
PubChem CID88823049
Molecular FormulaC18H15BrClN5O3
Molecular Weight464.71 g/mol
Exact Mass463.00
IUPAC Name(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(N/N=C(\CO)CBr)=N2
InChIInChI=1S/C18H15BrClN5O3/c19-8-11(10-26)23-24-17-9-21-18(13-3-1-2-4-15(13)20)14-7-12(25(27)28)5-6-16(14)22-17/h1-7,26H,8-10H2,(H,22,24)/b23-11-
InChIKeyVVNXQSQDQGQTMQ-KSEXSDGBSA-N
XLogP3.46
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.71
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
CID 57285422
ethyl 4-bromo-2-methyl-3-[(7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]butanoate
CID 173455502
7-chloro-5-(2-chlorophenyl)-N-(1,5-dichloropentan-2-ylideneamino)-3H-1,4-benzodiazepin-2-amine
CID 54486573
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
CID 21266006
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
CID 21431456
magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)
CID 173035965
(2Z)-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]-4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 21441652

Frequently Asked Questions

What is the IUPAC name of (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol?
The IUPAC name of (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol (CID 88823049) is (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol.
What is the SMILES notation for (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol?
The canonical SMILES for (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(N/N=C(\CO)CBr)=N2.
What is the InChIKey of (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol?
The InChIKey is VVNXQSQDQGQTMQ-KSEXSDGBSA-N. The full InChI is InChI=1S/C18H15BrClN5O3/c19-8-11(10-26)23-24-17-9-21-18(13-3-1-2-4-15(13)20)14-7-12(25(27)28)5-6-16(14)22-17/h1-7,26H,8-10H2,(H,22,24)/b23-11-.
What are the key properties of (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol?
(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol has a molecular weight of 464.71 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol is sourced from PubChem (CID 88823049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).