ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate

C17H23N5O6 — CID 3778997

IUPACethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(NCCCO)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H23N5O6/c1-2-27-17(24)12-6-3-4-8-21(12)13-10-11(18-7-5-9-23)16(22(25)26)15-14(13)19-28-20-15/h10,12,18,23H,2-9H2,1H3
InChIKeyQPWIWSGNJNYCCH-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.85
Rot. Bonds8

About ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate

ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate (PubChem CID 3778997) has the molecular formula C17H23N5O6 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate
PubChem CID3778997
Molecular FormulaC17H23N5O6
Molecular Weight393.40 g/mol
Exact Mass393.16
IUPAC Nameethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(NCCCO)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H23N5O6/c1-2-27-17(24)12-6-3-4-8-21(12)13-10-11(18-7-5-9-23)16(22(25)26)15-14(13)19-28-20-15/h10,12,18,23H,2-9H2,1H3
InChIKeyQPWIWSGNJNYCCH-UHFFFAOYSA-N
XLogP1.85
TPSA143.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[7-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 92697800
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
CID 3813441
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
ethyl 1-(3-methyl-4-pyridinyl)piperidine-2-carboxylate
CID 113331444

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate (CID 3778997) is ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1cc(NCCCO)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate?
The InChIKey is QPWIWSGNJNYCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O6/c1-2-27-17(24)12-6-3-4-8-21(12)13-10-11(18-7-5-9-23)16(22(25)26)15-14(13)19-28-20-15/h10,12,18,23H,2-9H2,1H3.
What are the key properties of ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate?
ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(3-hydroxypropylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperidine-2-carboxylate is sourced from PubChem (CID 3778997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).