1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H16ClN3O2 — CID 119921132

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN1CCNCc2ccccc21
InChIInChI=1S/C16H16ClN3O2/c17-14-6-5-13(16(9-14)20(21)22)11-19-8-7-18-10-12-3-1-2-4-15(12)19/h1-6,9,18H,7-8,10-11H2
InChIKeyPTZBEZDLGGASDW-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.36
Rot. Bonds3

About 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 119921132) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID119921132
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN1CCNCc2ccccc21
InChIInChI=1S/C16H16ClN3O2/c17-14-6-5-13(16(9-14)20(21)22)11-19-8-7-18-10-12-3-1-2-4-15(12)19/h1-6,9,18H,7-8,10-11H2
InChIKeyPTZBEZDLGGASDW-UHFFFAOYSA-N
XLogP3.36
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 114857901
1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106865555
1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119921238
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 102877727
1-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101553
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
CID 63101468
1-[(5-fluoro-2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101496
[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 66398888
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile
CID 63101547

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 119921132) is 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is O=[N+]([O-])c1cc(Cl)ccc1CN1CCNCc2ccccc21.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is PTZBEZDLGGASDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-14-6-5-13(16(9-14)20(21)22)11-19-8-7-18-10-12-3-1-2-4-15(12)19/h1-6,9,18H,7-8,10-11H2.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 317.78 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 119921132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).