dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate

C19H23FK2N4O7 — CID 159537464

IUPACdipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate
SMILESNC1CC1.O=CO[O-].O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CC1.[H-].[K+].[K+]
InChIInChI=1S/C9H10N2O2.C6H4FNO2.C3H7N.CH2O3.2K.H/c12-11(13)9-4-2-1-3-8(9)10-7-5-6-7;7-5-3-1-2-4-6(5)8(9)10;4-3-1-2-3;2-1-4-3;;;/h1-4,7,10H,5-6H2;1-4H;3H,1-2,4H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyBTAGIQFJEWUMIE-UHFFFAOYSA-M
MW516.61 g/mol
LogP-3.43
Rot. Bonds5

About dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate

dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate (PubChem CID 159537464) has the molecular formula C19H23FK2N4O7 and a molecular weight of 516.61 g/mol. Its IUPAC name is dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate
PubChem CID159537464
Molecular FormulaC19H23FK2N4O7
Molecular Weight516.61 g/mol
Exact Mass516.08
IUPAC Namedipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate
SMILESNC1CC1.O=CO[O-].O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CC1.[H-].[K+].[K+]
InChIInChI=1S/C9H10N2O2.C6H4FNO2.C3H7N.CH2O3.2K.H/c12-11(13)9-4-2-1-3-8(9)10-7-5-6-7;7-5-3-1-2-4-6(5)8(9)10;4-3-1-2-3;2-1-4-3;;;/h1-4,7,10H,5-6H2;1-4H;3H,1-2,4H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyBTAGIQFJEWUMIE-UHFFFAOYSA-M
XLogP-3.43
TPSA173.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 5-3.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

cyclopropanamine;1-fluoro-2-nitrobenzene
CID 157106778
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
2-N-cyclohexylbenzene-1,2-diamine;2-N-cyclohexyl-1-N-methylbenzene-1,2-diamine;N-cyclohexyl-2-nitroaniline;1-fluoro-2-nitrobenzene
CID 162233576
N-(2-fluorophenyl)-1-(2-nitrophenyl)piperidin-4-amine
CID 133330809
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
4-N-(3-nitro-4-pyridinyl)cyclohexane-1,4-diamine
CID 62318502
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732

Frequently Asked Questions

What is the IUPAC name of dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate?
The IUPAC name of dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate (CID 159537464) is dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate.
What is the SMILES notation for dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate?
The canonical SMILES for dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate is NC1CC1.O=CO[O-].O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1CC1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate?
The InChIKey is BTAGIQFJEWUMIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2O2.C6H4FNO2.C3H7N.CH2O3.2K.H/c12-11(13)9-4-2-1-3-8(9)10-7-5-6-7;7-5-3-1-2-4-6(5)8(9)10;4-3-1-2-3;2-1-4-3;;;/h1-4,7,10H,5-6H2;1-4H;3H,1-2,4H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate?
dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate has a molecular weight of 516.61 g/mol, XLogP of -3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;cyclopropanamine;N-cyclopropyl-2-nitroaniline;1-fluoro-2-nitrobenzene;hydride;oxido formate is sourced from PubChem (CID 159537464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).