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

C12H14N4O5 — CID 62826369

IUPAC3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
SMILESCCN(c1ccc([N+](=O)[O-])c2nonc12)C(C)CC(=O)O
InChIInChI=1S/C12H14N4O5/c1-3-15(7(2)6-10(17)18)8-4-5-9(16(19)20)12-11(8)13-21-14-12/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyIQSWGKJTOBNBJH-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.82
Rot. Bonds6

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

3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid (PubChem CID 62826369) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
PubChem CID62826369
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
SMILESCCN(c1ccc([N+](=O)[O-])c2nonc12)C(C)CC(=O)O
InChIInChI=1S/C12H14N4O5/c1-3-15(7(2)6-10(17)18)8-4-5-9(16(19)20)12-11(8)13-21-14-12/h4-5,7H,3,6H2,1-2H3,(H,17,18)
InChIKeyIQSWGKJTOBNBJH-UHFFFAOYSA-N
XLogP1.82
TPSA122.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
3-(5-bromo-N-ethyl-2-nitroanilino)butanoic acid
CID 65341760
(3S)-4-(2-carboxyethylamino)-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
CID 131953081
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid
CID 62828330
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
N-[[4-(diethoxymethyl)phenyl]methyl]-N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 59827347
2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
CID 159823876
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
CID 87882695
CID 87882695
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid (CID 62826369) is 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid is CCN(c1ccc([N+](=O)[O-])c2nonc12)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
The InChIKey is IQSWGKJTOBNBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-3-15(7(2)6-10(17)18)8-4-5-9(16(19)20)12-11(8)13-21-14-12/h4-5,7H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid?
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid is sourced from PubChem (CID 62826369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).