2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal

C12H14N4O8 — CID 22253792

IUPAC2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal
SMILESO=CC(O)C(O)C(O)C(O)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2
InChIKeyDEPMSUUWSGUYKQ-UHFFFAOYSA-N
MW342.26 g/mol
LogP-1.81
Rot. Bonds8

About 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal

2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal (PubChem CID 22253792) has the molecular formula C12H14N4O8 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal
PubChem CID22253792
Molecular FormulaC12H14N4O8
Molecular Weight342.26 g/mol
Exact Mass342.08
IUPAC Name2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal
SMILESO=CC(O)C(O)C(O)C(O)CNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2
InChIKeyDEPMSUUWSGUYKQ-UHFFFAOYSA-N
XLogP-1.81
TPSA192.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.26
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
CID 90795429
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
N,N-diethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 115593556
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal?
The IUPAC name of 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal (CID 22253792) is 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal?
The canonical SMILES for 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal is O=CC(O)C(O)C(O)C(O)CNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal?
The InChIKey is DEPMSUUWSGUYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2.
What are the key properties of 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal?
2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal has a molecular weight of 342.26 g/mol, XLogP of -1.81, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanal is sourced from PubChem (CID 22253792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).