(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

C13H14N2O5 — CID 25312508

IUPAC(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12
InChIInChI=1S/C13H14N2O5/c16-13(17)10-6-8-5-9(15(18)19)1-2-11(8)14-3-4-20-7-12(10)14/h1-2,5,10,12H,3-4,6-7H2,(H,16,17)/t10-,12+/m1/s1
InChIKeyZCYAUKIMNJXVPW-PWSUYJOCSA-N
MW278.26 g/mol
LogP1.06
Rot. Bonds2

About (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (PubChem CID 25312508) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
PubChem CID25312508
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12
InChIInChI=1S/C13H14N2O5/c16-13(17)10-6-8-5-9(15(18)19)1-2-11(8)14-3-4-20-7-12(10)14/h1-2,5,10,12H,3-4,6-7H2,(H,16,17)/t10-,12+/m1/s1
InChIKeyZCYAUKIMNJXVPW-PWSUYJOCSA-N
XLogP1.06
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(4aR,5S)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 99730707
[(4aR,5R)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99732535
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
[(4aR,5R)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 99728410
[(4aR,5S)-8-nitro-3-(2-phenoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 93119249
(4aS,5S)-N-(2-morpholin-4-ylethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123128
2-(3-carbamoylmorpholin-4-yl)-5-nitrobenzoic acid
CID 83098123
(4S)-4-methyl-N-(methylcarbamoyl)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 142880033
2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-5-nitrobenzonitrile
CID 126815935
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The IUPAC name of (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (CID 25312508) is (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.
What is the SMILES notation for (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The canonical SMILES for (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12.
What is the InChIKey of (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The InChIKey is ZCYAUKIMNJXVPW-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H14N2O5/c16-13(17)10-6-8-5-9(15(18)19)1-2-11(8)14-3-4-20-7-12(10)14/h1-2,5,10,12H,3-4,6-7H2,(H,16,17)/t10-,12+/m1/s1.
What are the key properties of (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
(4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-8-nitro-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is sourced from PubChem (CID 25312508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).