1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride

C17H20ClN3O3 — CID 119921238

IUPAC1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCNCc2ccccc21.Cl
InChIInChI=1S/C17H19N3O3.ClH/c1-23-17-7-6-15(20(21)22)10-14(17)12-19-9-8-18-11-13-4-2-3-5-16(13)19;/h2-7,10,18H,8-9,11-12H2,1H3;1H
InChIKeyTVOBLSYQDDHLFO-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.13
Rot. Bonds4

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

1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride (PubChem CID 119921238) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
PubChem CID119921238
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCNCc2ccccc21.Cl
InChIInChI=1S/C17H19N3O3.ClH/c1-23-17-7-6-15(20(21)22)10-14(17)12-19-9-8-18-11-13-4-2-3-5-16(13)19;/h2-7,10,18H,8-9,11-12H2,1H3;1H
InChIKeyTVOBLSYQDDHLFO-UHFFFAOYSA-N
XLogP3.13
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101496
1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119921132
1-[(2-methoxy-5-nitrophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753678
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 102877727
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100409
N-[(2-methoxyphenyl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetamide;hydrochloride
CID 119921330
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline
CID 62184628
1-[(2-chloro-5-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 43350274
[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916181
1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 114857901

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride (CID 119921238) is 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride is COc1ccc([N+](=O)[O-])cc1CN1CCNCc2ccccc21.Cl.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
The InChIKey is TVOBLSYQDDHLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.ClH/c1-23-17-7-6-15(20(21)22)10-14(17)12-19-9-8-18-11-13-4-2-3-5-16(13)19;/h2-7,10,18H,8-9,11-12H2,1H3;1H.
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride?
1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride has a molecular weight of 349.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 119921238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).