4-nitro-2-(prop-2-enoylamino)benzoic acid

C10H8N2O5 — CID 63110805

IUPAC4-nitro-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C10H8N2O5/c1-2-9(13)11-8-5-6(12(16)17)3-4-7(8)10(14)15/h2-5H,1H2,(H,11,13)(H,14,15)
InChIKeyOYEBAQXEPUCJGF-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.42
Rot. Bonds4

About 4-nitro-2-(prop-2-enoylamino)benzoic acid

4-nitro-2-(prop-2-enoylamino)benzoic acid (PubChem CID 63110805) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 4-nitro-2-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(prop-2-enoylamino)benzoic acid
PubChem CID63110805
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name4-nitro-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C10H8N2O5/c1-2-9(13)11-8-5-6(12(16)17)3-4-7(8)10(14)15/h2-5H,1H2,(H,11,13)(H,14,15)
InChIKeyOYEBAQXEPUCJGF-UHFFFAOYSA-N
XLogP1.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
CID 63110771
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63110714

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(prop-2-enoylamino)benzoic acid (CID 63110805) is 4-nitro-2-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 4-nitro-2-(prop-2-enoylamino)benzoic acid?
The InChIKey is OYEBAQXEPUCJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-2-9(13)11-8-5-6(12(16)17)3-4-7(8)10(14)15/h2-5H,1H2,(H,11,13)(H,14,15).
What are the key properties of 4-nitro-2-(prop-2-enoylamino)benzoic acid?
4-nitro-2-(prop-2-enoylamino)benzoic acid has a molecular weight of 236.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 63110805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).