(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid

C14H13NO5 — CID 102169358

IUPAC(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)O)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H13NO5/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(20-2)13(11)15(18)19/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyXOKONRFNIBOGIN-QMMMGPOBSA-N
MW275.26 g/mol
LogP2.94
Rot. Bonds4

About (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid

(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid (PubChem CID 102169358) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid
PubChem CID102169358
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid
SMILESCOc1ccc2cc([C@H](C)C(=O)O)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H13NO5/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(20-2)13(11)15(18)19/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyXOKONRFNIBOGIN-QMMMGPOBSA-N
XLogP2.94
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.94
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'}

Analyze (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(5-chloro-6-methoxynaphthalen-2-yl)propanoic acid
CID 13075209
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
6-ethenyl-2-methoxy-1-nitronaphthalene
CID 11413556
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
2-(5-bromo-6-methoxynaphthalen-2-yl)propanamide
CID 19821063
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
2-[3-(fluoromethyl)-4-methoxyphenyl]propanoic acid
CID 117302887
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid (CID 102169358) is (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid is COc1ccc2cc([C@H](C)C(=O)O)ccc2c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid?
The InChIKey is XOKONRFNIBOGIN-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(20-2)13(11)15(18)19/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid?
(2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxy-5-nitronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 102169358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).