7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one

C18H13N3O3 — CID 3040556

IUPAC7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
SMILESC#CCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H13N3O3/c1-2-10-20-16-9-8-14(21(23)24)11-15(16)18(19-12-17(20)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChIKeyCPRXMYGXMWGHJX-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.41
Rot. Bonds3

About 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one

7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one (PubChem CID 3040556) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
PubChem CID3040556
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
SMILESC#CCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H13N3O3/c1-2-10-20-16-9-8-14(21(23)24)11-15(16)18(19-12-17(20)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChIKeyCPRXMYGXMWGHJX-UHFFFAOYSA-N
XLogP2.41
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 4506
Flunitrazepam
CID 3380
Nimetazepam
CID 4496
7-Aminoflunitrazepam
CID 92294
Norflunitrazepam
CID 520217
ID 690
CID 528222
Motrazepam
CID 65764
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 613843
7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine
CID 4917312
7-Acetamidonitrazepam
CID 96190
7-Aminonimetazepam
CID 23275339
1-Methyl-7-nitro-5-(2-nitro-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 44383992

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one (CID 3040556) is 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one is C#CCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is CPRXMYGXMWGHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-2-10-20-16-9-8-14(21(23)24)11-15(16)18(19-12-17(20)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2.
What are the key properties of 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one?
7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 319.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3040556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).