1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

C18H17N3O4 — CID 154094936

IUPAC1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O4/c1-2-25-12-20-16-9-8-14(21(23)24)10-15(16)18(19-11-17(20)22)13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyZEKCCTITMKRCDA-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.77
Rot. Bonds5

About 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one

1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 154094936) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID154094936
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O4/c1-2-25-12-20-16-9-8-14(21(23)24)10-15(16)18(19-11-17(20)22)13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3
InChIKeyZEKCCTITMKRCDA-UHFFFAOYSA-N
XLogP2.77
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
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

potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
CID 21497506
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045840
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 21416074
Nitrazepam sodium
CID 176507617
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
CID 10066769
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332722

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 154094936) is 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is CCOCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is ZEKCCTITMKRCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-25-12-20-16-9-8-14(21(23)24)10-15(16)18(19-11-17(20)22)13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3.
What are the key properties of 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 339.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 154094936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).