2-[(2-nitrobenzoyl)-propylamino]acetic acid

C12H14N2O5 — CID 61012063

IUPAC2-[(2-nitrobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-2-7-13(8-11(15)16)12(17)9-5-3-4-6-10(9)14(18)19/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyPSUNYWNFADTVTF-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.53
Rot. Bonds6

About 2-[(2-nitrobenzoyl)-propylamino]acetic acid

2-[(2-nitrobenzoyl)-propylamino]acetic acid (PubChem CID 61012063) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[(2-nitrobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-nitrobenzoyl)-propylamino]acetic acid
PubChem CID61012063
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[(2-nitrobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-2-7-13(8-11(15)16)12(17)9-5-3-4-6-10(9)14(18)19/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyPSUNYWNFADTVTF-UHFFFAOYSA-N
XLogP1.53
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
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

2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
CID 61011658
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 51143517
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
2-[(2-iodo-3-methylbenzoyl)-propylamino]acetic acid
CID 113263220
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[(2-oxo-1H-pyridine-3-carbonyl)-propylamino]acetic acid
CID 54898998
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane
CID 157108849

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-nitrobenzoyl)-propylamino]acetic acid (CID 61012063) is 2-[(2-nitrobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-nitrobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-nitrobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrobenzoyl)-propylamino]acetic acid?
The InChIKey is PSUNYWNFADTVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-7-13(8-11(15)16)12(17)9-5-3-4-6-10(9)14(18)19/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[(2-nitrobenzoyl)-propylamino]acetic acid?
2-[(2-nitrobenzoyl)-propylamino]acetic acid has a molecular weight of 266.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 61012063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).