7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C15H10N4O5 — CID 2835726

IUPAC7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2cccc([N+](=O)[O-])c2)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H10N4O5/c20-14-8-16-15(9-2-1-3-10(6-9)18(21)22)12-7-11(19(23)24)4-5-13(12)17-14/h1-7H,8H2,(H,17,20)
InChIKeyTYNJOWBSWZOZTA-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.29
Rot. Bonds3

About 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 2835726) has the molecular formula C15H10N4O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID2835726
Molecular FormulaC15H10N4O5
Molecular Weight326.27 g/mol
Exact Mass326.07
IUPAC Name7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2cccc([N+](=O)[O-])c2)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H10N4O5/c20-14-8-16-15(9-2-1-3-10(6-9)18(21)22)12-7-11(19(23)24)4-5-13(12)17-14/h1-7H,8H2,(H,17,20)
InChIKeyTYNJOWBSWZOZTA-UHFFFAOYSA-N
XLogP2.29
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 2835726) is 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2cccc([N+](=O)[O-])c2)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is TYNJOWBSWZOZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O5/c20-14-8-16-15(9-2-1-3-10(6-9)18(21)22)12-7-11(19(23)24)4-5-13(12)17-14/h1-7H,8H2,(H,17,20).
What are the key properties of 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 326.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-(3-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2835726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).