(4-carbamoyl-2-nitrophenyl)boronic acid

C7H7BN2O5 — CID 131396967

IUPAC(4-carbamoyl-2-nitrophenyl)boronic acid
SMILESNC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7BN2O5/c9-7(11)4-1-2-5(8(12)13)6(3-4)10(14)15/h1-3,12-13H,(H2,9,11)
InChIKeyQSIMWAVHEYLIQI-UHFFFAOYSA-N
MW209.95 g/mol
LogP-1.63
Rot. Bonds3

About (4-carbamoyl-2-nitrophenyl)boronic acid

(4-carbamoyl-2-nitrophenyl)boronic acid (PubChem CID 131396967) has the molecular formula C7H7BN2O5 and a molecular weight of 209.95 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)boronic acid.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)boronic acid
PubChem CID131396967
Molecular FormulaC7H7BN2O5
Molecular Weight209.95 g/mol
Exact Mass210.04
IUPAC Name(4-carbamoyl-2-nitrophenyl)boronic acid
SMILESNC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7BN2O5/c9-7(11)4-1-2-5(8(12)13)6(3-4)10(14)15/h1-3,12-13H,(H2,9,11)
InChIKeyQSIMWAVHEYLIQI-UHFFFAOYSA-N
XLogP-1.63
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.95
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-ethyl-3-nitrobenzamide
CID 57169483
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
3-ethyl-4-nitrobenzamide
CID 67525718
3-fluoro-4-nitrobenzamide
CID 11423967
3-fluoro-4-nitrobenzamide;urea
CID 162262537
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)boronic acid?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)boronic acid (CID 131396967) is (4-carbamoyl-2-nitrophenyl)boronic acid.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)boronic acid?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)boronic acid is NC(=O)c1ccc(B(O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)boronic acid?
The InChIKey is QSIMWAVHEYLIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O5/c9-7(11)4-1-2-5(8(12)13)6(3-4)10(14)15/h1-3,12-13H,(H2,9,11).
What are the key properties of (4-carbamoyl-2-nitrophenyl)boronic acid?
(4-carbamoyl-2-nitrophenyl)boronic acid has a molecular weight of 209.95 g/mol, XLogP of -1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)boronic acid is sourced from PubChem (CID 131396967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).