3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol

C18H19N5O4 — CID 7460704

IUPAC3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
SMILESC[C@@H]1CCCN(c2cc(Nc3cccc(O)c3)c([N+](=O)[O-])c3nonc23)C1
InChIInChI=1S/C18H19N5O4/c1-11-4-3-7-22(10-11)15-9-14(19-12-5-2-6-13(24)8-12)18(23(25)26)17-16(15)20-27-21-17/h2,5-6,8-9,11,19,24H,3-4,7,10H2,1H3/t11-/m1/s1
InChIKeyHKGZKTAZDSGHSF-LLVKDONJSA-N
MW369.38 g/mol
LogP3.82
Rot. Bonds4

About 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol

3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol (PubChem CID 7460704) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol.

Molecular Properties

Compound Name3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
PubChem CID7460704
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
SMILESC[C@@H]1CCCN(c2cc(Nc3cccc(O)c3)c([N+](=O)[O-])c3nonc23)C1
InChIInChI=1S/C18H19N5O4/c1-11-4-3-7-22(10-11)15-9-14(19-12-5-2-6-13(24)8-12)18(23(25)26)17-16(15)20-27-21-17/h2,5-6,8-9,11,19,24H,3-4,7,10H2,1H3/t11-/m1/s1
InChIKeyHKGZKTAZDSGHSF-LLVKDONJSA-N
XLogP3.82
TPSA117.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.82
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

3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3720812
N-(3,4-dimethylphenyl)-7-(3-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3762525
N-(3,4-dimethylphenyl)-7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 7370850
2-[[5-(3-hydroxyanilino)-4-nitro-2,1,3-benzoxadiazol-7-yl]amino]phenol
CID 3701160
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325
3-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 92697800
7-(azepan-1-yl)-N-(2,5-dichlorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 4265216
N-methyl-2-[(3R)-3-methylpiperidin-1-yl]-6-nitroaniline
CID 167564206
N-(3-methoxyphenyl)-6-methyl-2-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7744792
[3-(3-methylpyrrolidin-1-yl)-2-nitrophenyl]hydrazine
CID 80898807
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The IUPAC name of 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol (CID 7460704) is 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol.
What is the SMILES notation for 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The canonical SMILES for 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol is C[C@@H]1CCCN(c2cc(Nc3cccc(O)c3)c([N+](=O)[O-])c3nonc23)C1.
What is the InChIKey of 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
The InChIKey is HKGZKTAZDSGHSF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-11-4-3-7-22(10-11)15-9-14(19-12-5-2-6-13(24)8-12)18(23(25)26)17-16(15)20-27-21-17/h2,5-6,8-9,11,19,24H,3-4,7,10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol?
3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol has a molecular weight of 369.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(3R)-3-methylpiperidin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol is sourced from PubChem (CID 7460704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).