sodium 4-[(4-nitrobenzoyl)amino]butanoate

C11H11N2NaO5 — CID 133269640

IUPACsodium 4-[(4-nitrobenzoyl)amino]butanoate
SMILESO=C([O-])CCCNC(=O)c1ccc([N+](=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H12N2O5.Na/c14-10(15)2-1-7-12-11(16)8-3-5-9(6-4-8)13(17)18;/h3-6H,1-2,7H2,(H,12,16)(H,14,15);/q;+1/p-1
InChIKeyWTBLWMJFHNKWJH-UHFFFAOYSA-M
MW274.21 g/mol
LogP-3.14
Rot. Bonds6

About sodium 4-[(4-nitrobenzoyl)amino]butanoate

sodium 4-[(4-nitrobenzoyl)amino]butanoate (PubChem CID 133269640) has the molecular formula C11H11N2NaO5 and a molecular weight of 274.21 g/mol. Its IUPAC name is sodium 4-[(4-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Namesodium 4-[(4-nitrobenzoyl)amino]butanoate
PubChem CID133269640
Molecular FormulaC11H11N2NaO5
Molecular Weight274.21 g/mol
Exact Mass274.06
IUPAC Namesodium 4-[(4-nitrobenzoyl)amino]butanoate
SMILESO=C([O-])CCCNC(=O)c1ccc([N+](=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H12N2O5.Na/c14-10(15)2-1-7-12-11(16)8-3-5-9(6-4-8)13(17)18;/h3-6H,1-2,7H2,(H,12,16)(H,14,15);/q;+1/p-1
InChIKeyWTBLWMJFHNKWJH-UHFFFAOYSA-M
XLogP-3.14
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
lithium 4-[(4-hydroxybenzoyl)amino]butanoate
CID 142769153
4-nitro-N-(7-nitro-6-oxoheptyl)benzamide
CID 2345171
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
(2S)-2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 7109452
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-nitrobenzoyl)amino]butanoate?
The IUPAC name of sodium 4-[(4-nitrobenzoyl)amino]butanoate (CID 133269640) is sodium 4-[(4-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for sodium 4-[(4-nitrobenzoyl)amino]butanoate?
The canonical SMILES for sodium 4-[(4-nitrobenzoyl)amino]butanoate is O=C([O-])CCCNC(=O)c1ccc([N+](=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[(4-nitrobenzoyl)amino]butanoate?
The InChIKey is WTBLWMJFHNKWJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O5.Na/c14-10(15)2-1-7-12-11(16)8-3-5-9(6-4-8)13(17)18;/h3-6H,1-2,7H2,(H,12,16)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-[(4-nitrobenzoyl)amino]butanoate?
sodium 4-[(4-nitrobenzoyl)amino]butanoate has a molecular weight of 274.21 g/mol, XLogP of -3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 133269640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).