2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid

C15H9NO5 — CID 4912758

IUPAC2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIInChI=1S/C15H9NO5/c17-15(18)12-7-10(16(19)20)8-14-11(12)6-5-9-3-1-2-4-13(9)21-14/h1-8H,(H,17,18)
InChIKeySPYMAOCSDJMUJW-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.57
Rot. Bonds2

About 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid

2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid (PubChem CID 4912758) has the molecular formula C15H9NO5 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid
PubChem CID4912758
Molecular FormulaC15H9NO5
Molecular Weight283.24 g/mol
Exact Mass283.05
IUPAC Name2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIInChI=1S/C15H9NO5/c17-15(18)12-7-10(16(19)20)8-14-11(12)6-5-9-3-1-2-4-13(9)21-14/h1-8H,(H,17,18)
InChIKeySPYMAOCSDJMUJW-UHFFFAOYSA-N
XLogP3.57
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-nitrobenzo[b][1]benzoxepine-4-carbonitrile
CID 621992
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(3-nitro-10H-phenoxazin-1-yl)acetic acid
CID 142417168
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
CID 68502398
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid
CID 154191333
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-benzo[b][1]benzoxepin-2-ylacetic acid
CID 12789606
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
2-iodo-5-nitrobenzoic acid
CID 3848745

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid?
The IUPAC name of 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid (CID 4912758) is 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid.
What is the SMILES notation for 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid?
The canonical SMILES for 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2.
What is the InChIKey of 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid?
The InChIKey is SPYMAOCSDJMUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO5/c17-15(18)12-7-10(16(19)20)8-14-11(12)6-5-9-3-1-2-4-13(9)21-14/h1-8H,(H,17,18).
What are the key properties of 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid?
2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid is sourced from PubChem (CID 4912758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).