CID 139465682

C12H19N4O5S- — CID 139465682

IUPAC—
SMILESCN1CCOC(CNc2ccccc2[N+](=O)[O-])C1.NS(=O)[O-]
InChIInChI=1S/C12H17N3O3.H3NO2S/c1-14-6-7-18-10(9-14)8-13-11-4-2-3-5-12(11)15(16)17;1-4(2)3/h2-5,10,13H,6-9H2,1H3;1H2,(H,2,3)/p-1
InChIKeyFSXPBTURTPVRSC-UHFFFAOYSA-M
MW331.37 g/mol
LogP0.08
Rot. Bonds4

About CID 139465682

CID 139465682 (PubChem CID 139465682) has the molecular formula C12H19N4O5S- and a molecular weight of 331.37 g/mol.

Molecular Properties

Compound NameCID 139465682
PubChem CID139465682
Molecular FormulaC12H19N4O5S-
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name—
SMILESCN1CCOC(CNc2ccccc2[N+](=O)[O-])C1.NS(=O)[O-]
InChIInChI=1S/C12H17N3O3.H3NO2S/c1-14-6-7-18-10(9-14)8-13-11-4-2-3-5-12(11)15(16)17;1-4(2)3/h2-5,10,13H,6-9H2,1H3;1H2,(H,2,3)/p-1
InChIKeyFSXPBTURTPVRSC-UHFFFAOYSA-M
XLogP0.08
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[(4-cyclopropylmorpholin-2-yl)methyl]-2-nitroaniline
CID 67501196
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
2-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 78916182
N-[1-(4-methylmorpholin-2-yl)ethyl]-2-nitroaniline
CID 133386498
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
6-methyl-N-[(4-methylmorpholin-2-yl)methyl]-5-nitropyridin-2-amine
CID 80712207
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-3-nitrobenzamide
CID 103800166
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
CID 79082131
2-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172087
3-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79083323

Frequently Asked Questions

What is the IUPAC name of CID 139465682?
The IUPAC name of CID 139465682 (CID 139465682) is not available.
What is the SMILES notation for CID 139465682?
The canonical SMILES for CID 139465682 is CN1CCOC(CNc2ccccc2[N+](=O)[O-])C1.NS(=O)[O-].
What is the InChIKey of CID 139465682?
The InChIKey is FSXPBTURTPVRSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N3O3.H3NO2S/c1-14-6-7-18-10(9-14)8-13-11-4-2-3-5-12(11)15(16)17;1-4(2)3/h2-5,10,13H,6-9H2,1H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 139465682?
CID 139465682 has a molecular weight of 331.37 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139465682 is sourced from PubChem (CID 139465682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).