2-(butylcarbamoyl)-5-nitrobenzoic acid

C12H14N2O5 — CID 110839262

IUPAC2-(butylcarbamoyl)-5-nitrobenzoic acid
SMILESCCCCNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-2-3-6-13-11(15)9-5-4-8(14(18)19)7-10(9)12(16)17/h4-5,7H,2-3,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyDZBDGYWKVNKRSZ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.82
Rot. Bonds6

About 2-(butylcarbamoyl)-5-nitrobenzoic acid

2-(butylcarbamoyl)-5-nitrobenzoic acid (PubChem CID 110839262) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(butylcarbamoyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(butylcarbamoyl)-5-nitrobenzoic acid
PubChem CID110839262
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-(butylcarbamoyl)-5-nitrobenzoic acid
SMILESCCCCNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-2-3-6-13-11(15)9-5-4-8(14(18)19)7-10(9)12(16)17/h4-5,7H,2-3,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyDZBDGYWKVNKRSZ-UHFFFAOYSA-N
XLogP1.82
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-morpholin-4-yl-5-nitro-N-pentylbenzamide
CID 29196205
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733065
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(butylcarbamoyl)-5-nitrobenzoic acid (CID 110839262) is 2-(butylcarbamoyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(butylcarbamoyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(butylcarbamoyl)-5-nitrobenzoic acid is CCCCNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(butylcarbamoyl)-5-nitrobenzoic acid?
The InChIKey is DZBDGYWKVNKRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-3-6-13-11(15)9-5-4-8(14(18)19)7-10(9)12(16)17/h4-5,7H,2-3,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(butylcarbamoyl)-5-nitrobenzoic acid?
2-(butylcarbamoyl)-5-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoyl)-5-nitrobenzoic acid is sourced from PubChem (CID 110839262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).