2-(4-carbamoyl-2-nitrophenyl)acetic acid

C9H8N2O5 — CID 4067270

IUPAC2-(4-carbamoyl-2-nitrophenyl)acetic acid
SMILESNC(=O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5/c10-9(14)6-2-1-5(4-8(12)13)7(3-6)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)
InChIKeyBTPWKCIJGGJRLD-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.32
Rot. Bonds4

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

2-(4-carbamoyl-2-nitrophenyl)acetic acid (PubChem CID 4067270) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-nitrophenyl)acetic acid
PubChem CID4067270
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name2-(4-carbamoyl-2-nitrophenyl)acetic acid
SMILESNC(=O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O5/c10-9(14)6-2-1-5(4-8(12)13)7(3-6)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)
InChIKeyBTPWKCIJGGJRLD-UHFFFAOYSA-N
XLogP0.32
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.32
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

4-ethyl-3-nitrobenzamide
CID 57169483
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
3-ethyl-4-nitrobenzamide
CID 67525718
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(4-carbamoyl-2-nitrophenyl)acetic acid (CID 4067270) is 2-(4-carbamoyl-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(4-carbamoyl-2-nitrophenyl)acetic acid is NC(=O)c1ccc(CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-carbamoyl-2-nitrophenyl)acetic acid?
The InChIKey is BTPWKCIJGGJRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c10-9(14)6-2-1-5(4-8(12)13)7(3-6)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13).
What are the key properties of 2-(4-carbamoyl-2-nitrophenyl)acetic acid?
2-(4-carbamoyl-2-nitrophenyl)acetic acid has a molecular weight of 224.17 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-nitrophenyl)acetic acid is sourced from PubChem (CID 4067270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).