2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile

C16H19N3O4 — CID 126815935

IUPAC2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCOCC1C1CCCC1O
InChIInChI=1S/C16H19N3O4/c17-9-11-8-12(19(21)22)4-5-14(11)18-6-7-23-10-15(18)13-2-1-3-16(13)20/h4-5,8,13,15-16,20H,1-3,6-7,10H2
InChIKeySANGSVGSBIMVTB-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.83
Rot. Bonds3

About 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile

2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile (PubChem CID 126815935) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile
PubChem CID126815935
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCOCC1C1CCCC1O
InChIInChI=1S/C16H19N3O4/c17-9-11-8-12(19(21)22)4-5-14(11)18-6-7-23-10-15(18)13-2-1-3-16(13)20/h4-5,8,13,15-16,20H,1-3,6-7,10H2
InChIKeySANGSVGSBIMVTB-UHFFFAOYSA-N
XLogP1.83
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.83
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-(3-nitro-2-pyridinyl)morpholin-3-yl]cyclopentan-1-ol
CID 126815933
cis-(1R,2R)-2-[(3S)-4-(3-nitro-2-pyridinyl)morpholin-3-yl]cyclopentan-1-ol
CID 125423837
cis-(1S,2S)-2-[(3S)-4-(3-nitro-2-pyridinyl)morpholin-3-yl]cyclopentan-1-ol
CID 125423839
trans-(1S,2R)-2-[(3S)-4-(3-nitro-2-pyridinyl)morpholin-3-yl]cyclopentan-1-ol
CID 125423838
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(1,7-diazabicyclo[4.3.1]decan-7-yl)-5-nitrobenzonitrile
CID 146103368
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 25312508
2-[[(3S)-3-[(1R,2S)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483866
5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453092
5-nitro-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 7761304
(2S)-1-(2-cyano-4-nitrophenyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95625602

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile (CID 126815935) is 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCOCC1C1CCCC1O.
What is the InChIKey of 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile?
The InChIKey is SANGSVGSBIMVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-9-11-8-12(19(21)22)4-5-14(11)18-6-7-23-10-15(18)13-2-1-3-16(13)20/h4-5,8,13,15-16,20H,1-3,6-7,10H2.
What are the key properties of 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile?
2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile has a molecular weight of 317.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 126815935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).