9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C16H13N3O3 — CID 23275845

IUPAC9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1NC(=O)CN=C2c1ccccc1
InChIInChI=1S/C16H13N3O3/c1-10-7-12(19(21)22)8-13-15(10)18-14(20)9-17-16(13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyIQKMWXTYLHPDNJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.69
Rot. Bonds2

About 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 23275845) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID23275845
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1NC(=O)CN=C2c1ccccc1
InChIInChI=1S/C16H13N3O3/c1-10-7-12(19(21)22)8-13-15(10)18-14(20)9-17-16(13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyIQKMWXTYLHPDNJ-UHFFFAOYSA-N
XLogP2.69
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.69
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

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Norflunitrazepam
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RO-05-2921
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CID 3058221
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ID 690
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Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 23275845) is 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1cc([N+](=O)[O-])cc2c1NC(=O)CN=C2c1ccccc1.
What is the InChIKey of 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is IQKMWXTYLHPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-10-7-12(19(21)22)8-13-15(10)18-14(20)9-17-16(13)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 295.30 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23275845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).