7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one

C16H9N3O4 — CID 165354368

IUPAC7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESO=c1c2c(oc3ccccc13)Nc1c(cccc1[N+](=O)[O-])N=C2
InChIInChI=1S/C16H9N3O4/c20-15-9-4-1-2-7-13(9)23-16-10(15)8-17-11-5-3-6-12(19(21)22)14(11)18-16/h1-8,18H
InChIKeyQOSSHCHKTWSGOA-UHFFFAOYSA-N
MW307.26 g/mol
LogP3.51
Rot. Bonds1

About 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one

7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one (PubChem CID 165354368) has the molecular formula C16H9N3O4 and a molecular weight of 307.26 g/mol. Its IUPAC name is 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one.

Molecular Properties

Compound Name7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one
PubChem CID165354368
Molecular FormulaC16H9N3O4
Molecular Weight307.26 g/mol
Exact Mass307.06
IUPAC Name7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one
SMILESO=c1c2c(oc3ccccc13)Nc1c(cccc1[N+](=O)[O-])N=C2
InChIInChI=1S/C16H9N3O4/c20-15-9-4-1-2-7-13(9)23-16-10(15)8-17-11-5-3-6-12(19(21)22)14(11)18-16/h1-8,18H
InChIKeyQOSSHCHKTWSGOA-UHFFFAOYSA-N
XLogP3.51
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 53.51
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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Related Compounds

(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one
CID 3054330
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2-methyl-
CID 3054331
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-methyl-
CID 3054332
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2,6-dimethyl-
CID 3054333
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-
CID 3086796
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-(phenylmethyl)-
CID 3086797
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-benzoyl-
CID 3086798
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-methyl-9-nitro-
CID 3087614
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-ethyl-9-nitro-
CID 3087615
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 9-nitro-6-(phenylmethyl)-
CID 3087616
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 6-benzoyl-9-nitro-
CID 3087617
(1)Benzopyrano(2,3-b)(1,5)benzodiazepin-13(6H)-one, 2,6-dimethyl-9-nitro-
CID 3087619

Frequently Asked Questions

What is the IUPAC name of 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one?
The IUPAC name of 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one (CID 165354368) is 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one.
What is the SMILES notation for 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one?
The canonical SMILES for 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one is O=c1c2c(oc3ccccc13)Nc1c(cccc1[N+](=O)[O-])N=C2.
What is the InChIKey of 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one?
The InChIKey is QOSSHCHKTWSGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c20-15-9-4-1-2-7-13(9)23-16-10(15)8-17-11-5-3-6-12(19(21)22)14(11)18-16/h1-8,18H.
What are the key properties of 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one?
7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one has a molecular weight of 307.26 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-6H-chromeno[2,3-b][1,5]benzodiazepin-13-one is sourced from PubChem (CID 165354368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).