(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid

C13H11NO5 — CID 98580976

IUPAC(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
SMILESC[C@H](Oc1ccc([N+](=O)[O-])c2ccccc12)C(=O)O
InChIInChI=1S/C13H11NO5/c1-8(13(15)16)19-12-7-6-11(14(17)18)9-4-2-3-5-10(9)12/h2-8H,1H3,(H,15,16)/t8-/m0/s1
InChIKeyOHHSHRKWIVAAGO-QMMMGPOBSA-N
MW261.23 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid

(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid (PubChem CID 98580976) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
PubChem CID98580976
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
SMILESC[C@H](Oc1ccc([N+](=O)[O-])c2ccccc12)C(=O)O
InChIInChI=1S/C13H11NO5/c1-8(13(15)16)19-12-7-6-11(14(17)18)9-4-2-3-5-10(9)12/h2-8H,1H3,(H,15,16)/t8-/m0/s1
InChIKeyOHHSHRKWIVAAGO-QMMMGPOBSA-N
XLogP2.60
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
CID 79356668
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
CID 90041073
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid?
The IUPAC name of (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid (CID 98580976) is (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid?
The canonical SMILES for (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid is C[C@H](Oc1ccc([N+](=O)[O-])c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid?
The InChIKey is OHHSHRKWIVAAGO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11NO5/c1-8(13(15)16)19-12-7-6-11(14(17)18)9-4-2-3-5-10(9)12/h2-8H,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid?
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid has a molecular weight of 261.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid is sourced from PubChem (CID 98580976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).