1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol

C12H18N4O3 — CID 107407553

IUPAC1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])c(N)n2)CC1
InChIInChI=1S/C12H18N4O3/c1-12(17)5-2-7-15(8-6-12)10-4-3-9(16(18)19)11(13)14-10/h3-4,17H,2,5-8H2,1H3,(H2,13,14)
InChIKeyVSLLPBKVOLEOAS-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.31
Rot. Bonds2

About 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol

1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol (PubChem CID 107407553) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
PubChem CID107407553
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])c(N)n2)CC1
InChIInChI=1S/C12H18N4O3/c1-12(17)5-2-7-15(8-6-12)10-4-3-9(16(18)19)11(13)14-10/h3-4,17H,2,5-8H2,1H3,(H2,13,14)
InChIKeyVSLLPBKVOLEOAS-UHFFFAOYSA-N
XLogP1.31
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
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

4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
CID 107407455
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
1-(6-amino-5-nitro-2-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 79827542
3-methyl-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-ol
CID 103764802
1-(6-amino-2-pyridinyl)-4-methylazepan-4-ol
CID 107408996
6-(4-methylsulfanylpiperidin-1-yl)-3-nitropyridin-2-amine
CID 114238626
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
6-[4-(1-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816167
1-(6-methyl-5-nitro-2-pyridinyl)-4-phenylazepan-4-ol
CID 119036369
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol (CID 107407553) is 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol is CC1(O)CCCN(c2ccc([N+](=O)[O-])c(N)n2)CC1.
What is the InChIKey of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
The InChIKey is VSLLPBKVOLEOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(17)5-2-7-15(8-6-12)10-4-3-9(16(18)19)11(13)14-10/h3-4,17H,2,5-8H2,1H3,(H2,13,14).
What are the key properties of 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol has a molecular weight of 266.30 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).