1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium

C11H18N4O2+2 — CID 9311475

IUPAC1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
SMILESC[NH+]1CCCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N4O2/c1-13-6-3-7-14(9-8-13)11-10(15(16)17)4-2-5-12-11/h2,4-5H,3,6-9H2,1H3/p+2
InChIKeyQHTMRJZDSOFAEE-UHFFFAOYSA-P
MW238.29 g/mol
LogP-0.87
Rot. Bonds2

About 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium

1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium (PubChem CID 9311475) has the molecular formula C11H18N4O2+2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
PubChem CID9311475
Molecular FormulaC11H18N4O2+2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
SMILESC[NH+]1CCCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N4O2/c1-13-6-3-7-14(9-8-13)11-10(15(16)17)4-2-5-12-11/h2,4-5H,3,6-9H2,1H3/p+2
InChIKeyQHTMRJZDSOFAEE-UHFFFAOYSA-P
XLogP-0.87
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9172604
2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282188
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 9108586
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 9111621
N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
CID 7176543
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
(2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide
CID 7451753

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium?
The IUPAC name of 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium (CID 9311475) is 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium.
What is the SMILES notation for 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium?
The canonical SMILES for 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium is C[NH+]1CCCN(c2[nH+]cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium?
The InChIKey is QHTMRJZDSOFAEE-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H16N4O2/c1-13-6-3-7-14(9-8-13)11-10(15(16)17)4-2-5-12-11/h2,4-5H,3,6-9H2,1H3/p+2.
What are the key properties of 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium?
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium has a molecular weight of 238.29 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium is sourced from PubChem (CID 9311475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).