2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid

C9H9N5O4Se — CID 155694543

IUPAC2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid
SMILESNC(CNc1ccc([N+](=O)[O-])c2n[se]nc12)C(=O)O
InChIInChI=1S/C9H9N5O4Se/c10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8/h1-2,4,11H,3,10H2,(H,15,16)
InChIKeyBNULWKPGSNFLDB-UHFFFAOYSA-N
MW330.16 g/mol
LogP-0.58
Rot. Bonds5

About 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid

2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid (PubChem CID 155694543) has the molecular formula C9H9N5O4Se and a molecular weight of 330.16 g/mol. Its IUPAC name is 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid
PubChem CID155694543
Molecular FormulaC9H9N5O4Se
Molecular Weight330.16 g/mol
Exact Mass330.98
IUPAC Name2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid
SMILESNC(CNc1ccc([N+](=O)[O-])c2n[se]nc12)C(=O)O
InChIInChI=1S/C9H9N5O4Se/c10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8/h1-2,4,11H,3,10H2,(H,15,16)
InChIKeyBNULWKPGSNFLDB-UHFFFAOYSA-N
XLogP-0.58
TPSA144.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
CID 90795429
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
CID 155694610
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
CID 10491077
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
CID 155694597
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide
CID 164771349
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
2-hydroxy-3-[(8-nitroquinolin-5-yl)amino]propanamide
CID 106170758
sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde
CID 160971898
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid (CID 155694543) is 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid is NC(CNc1ccc([N+](=O)[O-])c2n[se]nc12)C(=O)O.
What is the InChIKey of 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid?
The InChIKey is BNULWKPGSNFLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4Se/c10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8/h1-2,4,11H,3,10H2,(H,15,16).
What are the key properties of 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid?
2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid has a molecular weight of 330.16 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid is sourced from PubChem (CID 155694543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).