(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine

C16H12Cl3N3O2 — CID 7164462

IUPAC(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3N[C@@H](C(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C16H12Cl3N3O2/c17-16(18,19)15-9-14(10-5-7-11(8-6-10)22(23)24)20-12-3-1-2-4-13(12)21-15/h1-8,15,21H,9H2/t15-/m1/s1
InChIKeyHBEYKTBYZQBIQP-OAHLLOKOSA-N
MW384.65 g/mol
LogP5.27
Rot. Bonds2

About (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine

(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 7164462) has the molecular formula C16H12Cl3N3O2 and a molecular weight of 384.65 g/mol. Its IUPAC name is (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID7164462
Molecular FormulaC16H12Cl3N3O2
Molecular Weight384.65 g/mol
Exact Mass383.00
IUPAC Name(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2=Nc3ccccc3N[C@@H](C(Cl)(Cl)Cl)C2)cc1
InChIInChI=1S/C16H12Cl3N3O2/c17-16(18,19)15-9-14(10-5-7-11(8-6-10)22(23)24)20-12-3-1-2-4-13(12)21-15/h1-8,15,21H,9H2/t15-/m1/s1
InChIKeyHBEYKTBYZQBIQP-OAHLLOKOSA-N
XLogP5.27
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 2775717
(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4909989
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908
4-methoxy-6-nitro-2-phenyl-3,4-dihydroquinoline
CID 158616667
4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4910551
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol
CID 135510753
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine (CID 7164462) is (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine is O=[N+]([O-])c1ccc(C2=Nc3ccccc3N[C@@H](C(Cl)(Cl)Cl)C2)cc1.
What is the InChIKey of (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is HBEYKTBYZQBIQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H12Cl3N3O2/c17-16(18,19)15-9-14(10-5-7-11(8-6-10)22(23)24)20-12-3-1-2-4-13(12)21-15/h1-8,15,21H,9H2/t15-/m1/s1.
What are the key properties of (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine?
(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 384.65 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 7164462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).