2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol

C12H18N4O3 — CID 63309676

IUPAC2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESO=[N+]([O-])c1ccnc(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C12H18N4O3/c17-9-8-14-4-1-5-15(7-6-14)12-10-11(16(18)19)2-3-13-12/h2-3,10,17H,1,4-9H2
InChIKeyRQIWLBVQTPEXLZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.49
Rot. Bonds4

About 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol

2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 63309676) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
PubChem CID63309676
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESO=[N+]([O-])c1ccnc(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C12H18N4O3/c17-9-8-14-4-1-5-15(7-6-14)12-10-11(16(18)19)2-3-13-12/h2-3,10,17H,1,4-9H2
InChIKeyRQIWLBVQTPEXLZ-UHFFFAOYSA-N
XLogP0.49
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 118140352
2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
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4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
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[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
2-[4-(2-hydrazinylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
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3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 58748694
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol (CID 63309676) is 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol is O=[N+]([O-])c1ccnc(N2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is RQIWLBVQTPEXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-9-8-14-4-1-5-15(7-6-14)12-10-11(16(18)19)2-3-13-12/h2-3,10,17H,1,4-9H2.
What are the key properties of 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 266.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63309676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).