6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one

C18H13N3O4 — CID 3087615

IUPAC6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESCCN1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O
InChIInChI=1S/C18H13N3O4/c1-2-20-15-8-7-11(21(23)24)9-14(15)19-10-13-17(22)12-5-3-4-6-16(12)25-18(13)20/h3-10H,2H2,1H3
InChIKeyBCSDBZGTFRBPKT-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.92
Rot. Bonds2

About 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one

6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (PubChem CID 3087615) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.

Molecular Properties

Compound Name6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
PubChem CID3087615
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESCCN1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O
InChIInChI=1S/C18H13N3O4/c1-2-20-15-8-7-11(21(23)24)9-14(15)19-10-13-17(22)12-5-3-4-6-16(12)25-18(13)20/h3-10H,2H2,1H3
InChIKeyBCSDBZGTFRBPKT-UHFFFAOYSA-N
XLogP3.92
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The IUPAC name of 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (CID 3087615) is 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.
What is the SMILES notation for 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The canonical SMILES for 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is CCN1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O.
What is the InChIKey of 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The InChIKey is BCSDBZGTFRBPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-2-20-15-8-7-11(21(23)24)9-14(15)19-10-13-17(22)12-5-3-4-6-16(12)25-18(13)20/h3-10H,2H2,1H3.
What are the key properties of 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one has a molecular weight of 335.32 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is sourced from PubChem (CID 3087615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).