3-amino-7H-benzo[d][1]benzoxepin-6-one

C14H11NO2 — CID 164597950

IUPAC3-amino-7H-benzo[d][1]benzoxepin-6-one
SMILESNc1ccc2c(c1)OC(=O)Cc1ccccc1-2
InChIInChI=1S/C14H11NO2/c15-10-5-6-12-11-4-2-1-3-9(11)7-14(16)17-13(12)8-10/h1-6,8H,7,15H2
InChIKeyIXDWDNDTISILFW-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.40
Rot. Bonds

About 3-amino-7H-benzo[d][1]benzoxepin-6-one

3-amino-7H-benzo[d][1]benzoxepin-6-one (PubChem CID 164597950) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-amino-7H-benzo[d][1]benzoxepin-6-one.

Molecular Properties

Compound Name3-amino-7H-benzo[d][1]benzoxepin-6-one
PubChem CID164597950
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Name3-amino-7H-benzo[d][1]benzoxepin-6-one
SMILESNc1ccc2c(c1)OC(=O)Cc1ccccc1-2
InChIInChI=1S/C14H11NO2/c15-10-5-6-12-11-4-2-1-3-9(11)7-14(16)17-13(12)8-10/h1-6,8H,7,15H2
InChIKeyIXDWDNDTISILFW-UHFFFAOYSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7H-benzo[d][1]benzoxepin-6-one
CID 149159158
5-amino-3H-1-benzofuran-2-one
CID 12836491
9H-fluoren-2-amine;hydrobromide
CID 141482724
ethane;9H-fluoren-2-amine
CID 142950354
9H-fluorene;oxophosphane
CID 174601741
9-hydroxy-3-methyl-7H-benzo[d][1]benzoxepin-6-one
CID 167642171
3H-1-benzofuran-2-one;phosphorous acid
CID 161350819
9H-fluorene-2,7-diamine
CID 10679
11H-benzo[c][1]benzoxepin-6-one
CID 827435
5-aminotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 22337735
14-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9(19),10,12(20),16-octaene-13,15-dione
CID 58971145
9H-fluorene-2,7-diamine;tetrahydrochloride
CID 140751459

Frequently Asked Questions

What is the IUPAC name of 3-amino-7H-benzo[d][1]benzoxepin-6-one?
The IUPAC name of 3-amino-7H-benzo[d][1]benzoxepin-6-one (CID 164597950) is 3-amino-7H-benzo[d][1]benzoxepin-6-one.
What is the SMILES notation for 3-amino-7H-benzo[d][1]benzoxepin-6-one?
The canonical SMILES for 3-amino-7H-benzo[d][1]benzoxepin-6-one is Nc1ccc2c(c1)OC(=O)Cc1ccccc1-2.
What is the InChIKey of 3-amino-7H-benzo[d][1]benzoxepin-6-one?
The InChIKey is IXDWDNDTISILFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c15-10-5-6-12-11-4-2-1-3-9(11)7-14(16)17-13(12)8-10/h1-6,8H,7,15H2.
What are the key properties of 3-amino-7H-benzo[d][1]benzoxepin-6-one?
3-amino-7H-benzo[d][1]benzoxepin-6-one has a molecular weight of 225.25 g/mol, XLogP of 2.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7H-benzo[d][1]benzoxepin-6-one is sourced from PubChem (CID 164597950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).