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

C17H11N3O4 — CID 3087614

IUPAC6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESCN1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O
InChIInChI=1S/C17H11N3O4/c1-19-14-7-6-10(20(22)23)8-13(14)18-9-12-16(21)11-4-2-3-5-15(11)24-17(12)19/h2-9H,1H3
InChIKeyLQFKDDPZRVMWFA-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.53
Rot. Bonds1

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

6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (PubChem CID 3087614) has the molecular formula C17H11N3O4 and a molecular weight of 321.29 g/mol. Its IUPAC name is 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.

Molecular Properties

Compound Name6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
PubChem CID3087614
Molecular FormulaC17H11N3O4
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESCN1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O
InChIInChI=1S/C17H11N3O4/c1-19-14-7-6-10(20(22)23)8-13(14)18-9-12-16(21)11-4-2-3-5-15(11)24-17(12)19/h2-9H,1H3
InChIKeyLQFKDDPZRVMWFA-UHFFFAOYSA-N
XLogP3.53
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.53
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-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The IUPAC name of 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (CID 3087614) is 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.
What is the SMILES notation for 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The canonical SMILES for 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is CN1c2ccc([N+](=O)[O-])cc2N=Cc2c1oc1ccccc1c2=O.
What is the InChIKey of 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The InChIKey is LQFKDDPZRVMWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4/c1-19-14-7-6-10(20(22)23)8-13(14)18-9-12-16(21)11-4-2-3-5-15(11)24-17(12)19/h2-9H,1H3.
What are the key properties of 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one has a molecular weight of 321.29 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is sourced from PubChem (CID 3087614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).