benzamide;3-nitrobenzoic acid

C14H12N2O5 — CID 139144379

IUPACbenzamide;3-nitrobenzoic acid
SMILESNC(=O)c1ccccc1.O=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4.C7H7NO/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H2,8,9)
InChIKeyMZBDVJXZBRDAKE-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.08
Rot. Bonds3

About benzamide;3-nitrobenzoic acid

benzamide;3-nitrobenzoic acid (PubChem CID 139144379) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is benzamide;3-nitrobenzoic acid.

Molecular Properties

Compound Namebenzamide;3-nitrobenzoic acid
PubChem CID139144379
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Namebenzamide;3-nitrobenzoic acid
SMILESNC(=O)c1ccccc1.O=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO4.C7H7NO/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H2,8,9)
InChIKeyMZBDVJXZBRDAKE-UHFFFAOYSA-N
XLogP2.08
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
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'}

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Related Compounds

(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
4-(3-nitrobenzoyl)benzoic acid
CID 803392
3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide
CID 139198477
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
1-(3-nitrophenyl)ethenol
CID 12600881
benzamide;4-nitrobenzenesulfonic acid
CID 131869489
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
benzoic acid;3-nitrobenzaldehyde
CID 174639246
carbamic acid;nitrobenzene
CID 66874578
3-carbamoylbenzoic acid
CID 3014284
nitrobenzene;urea
CID 22364416

Frequently Asked Questions

What is the IUPAC name of benzamide;3-nitrobenzoic acid?
The IUPAC name of benzamide;3-nitrobenzoic acid (CID 139144379) is benzamide;3-nitrobenzoic acid.
What is the SMILES notation for benzamide;3-nitrobenzoic acid?
The canonical SMILES for benzamide;3-nitrobenzoic acid is NC(=O)c1ccccc1.O=C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of benzamide;3-nitrobenzoic acid?
The InChIKey is MZBDVJXZBRDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C7H7NO/c9-7(10)5-2-1-3-6(4-5)8(11)12;8-7(9)6-4-2-1-3-5-6/h1-4H,(H,9,10);1-5H,(H2,8,9).
What are the key properties of benzamide;3-nitrobenzoic acid?
benzamide;3-nitrobenzoic acid has a molecular weight of 288.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;3-nitrobenzoic acid is sourced from PubChem (CID 139144379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).