4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid

C11H12N4O6 — CID 62478996

IUPAC4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
SMILESCOCCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)O
InChIInChI=1S/C11H12N4O6/c1-20-5-4-7(11(16)17)12-6-2-3-8(15(18)19)10-9(6)13-21-14-10/h2-3,7,12H,4-5H2,1H3,(H,16,17)
InChIKeyABBZRRDCMGPBPX-UHFFFAOYSA-N
MW296.24 g/mol
LogP1.03
Rot. Bonds7

About 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid

4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid (PubChem CID 62478996) has the molecular formula C11H12N4O6 and a molecular weight of 296.24 g/mol. Its IUPAC name is 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
PubChem CID62478996
Molecular FormulaC11H12N4O6
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Name4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
SMILESCOCCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)O
InChIInChI=1S/C11H12N4O6/c1-20-5-4-7(11(16)17)12-6-2-3-8(15(18)19)10-9(6)13-21-14-10/h2-3,7,12H,4-5H2,1H3,(H,16,17)
InChIKeyABBZRRDCMGPBPX-UHFFFAOYSA-N
XLogP1.03
TPSA140.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 65048445
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methoxybutanoic acid
CID 79827232
N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968
(2S)-3-(1H-indol-3-yl)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid
CID 14009153
4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
CID 114041438
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid (CID 62478996) is 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid is COCCC(Nc1ccc([N+](=O)[O-])c2nonc12)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The InChIKey is ABBZRRDCMGPBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O6/c1-20-5-4-7(11(16)17)12-6-2-3-8(15(18)19)10-9(6)13-21-14-10/h2-3,7,12H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid has a molecular weight of 296.24 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid is sourced from PubChem (CID 62478996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).