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

C18H13N3O4 — CID 3087619

IUPAC2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESCc1ccc2oc3c(c(=O)c2c1)C=Nc1cc([N+](=O)[O-])ccc1N3C
InChIInChI=1S/C18H13N3O4/c1-10-3-6-16-12(7-10)17(22)13-9-19-14-8-11(21(23)24)4-5-15(14)20(2)18(13)25-16/h3-9H,1-2H3
InChIKeyVRUGDXJWCHBSPO-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.84
Rot. Bonds1

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

2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (PubChem CID 3087619) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.

Molecular Properties

Compound Name2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
PubChem CID3087619
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESCc1ccc2oc3c(c(=O)c2c1)C=Nc1cc([N+](=O)[O-])ccc1N3C
InChIInChI=1S/C18H13N3O4/c1-10-3-6-16-12(7-10)17(22)13-9-19-14-8-11(21(23)24)4-5-15(14)20(2)18(13)25-16/h3-9H,1-2H3
InChIKeyVRUGDXJWCHBSPO-UHFFFAOYSA-N
XLogP3.84
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.84
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 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The IUPAC name of 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one (CID 3087619) is 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one.
What is the SMILES notation for 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The canonical SMILES for 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is Cc1ccc2oc3c(c(=O)c2c1)C=Nc1cc([N+](=O)[O-])ccc1N3C.
What is the InChIKey of 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
The InChIKey is VRUGDXJWCHBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-10-3-6-16-12(7-10)17(22)13-9-19-14-8-11(21(23)24)4-5-15(14)20(2)18(13)25-16/h3-9H,1-2H3.
What are the key properties of 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one?
2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one has a molecular weight of 335.32 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-9-nitrochromeno[2,3-b][1,5]benzodiazepin-13-one is sourced from PubChem (CID 3087619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).