2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid

C13H15NO6 — CID 14773441

IUPAC2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid
SMILESCC1(C)C[C@@](O)(CC(=O)O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C13H15NO6/c1-12(2)7-13(17,6-11(15)16)9-5-8(14(18)19)3-4-10(9)20-12/h3-5,17H,6-7H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyBKRDNNYPPJENDC-ZDUSSCGKSA-N
MW281.26 g/mol
LogP1.82
Rot. Bonds3

About 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid

2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid (PubChem CID 14773441) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid
PubChem CID14773441
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid
SMILESCC1(C)C[C@@](O)(CC(=O)O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C13H15NO6/c1-12(2)7-13(17,6-11(15)16)9-5-8(14(18)19)3-4-10(9)20-12/h3-5,17H,6-7H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyBKRDNNYPPJENDC-ZDUSSCGKSA-N
XLogP1.82
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
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

2-Butoxy-5-nitrobenzoic acid
CID 2992256
(4-Hydroxy-2-methyl-6-nitro-chroman-4-yl)-acetic acid
CID 13850062
(7-Chloro-4-hydroxy-2-methyl-6-nitro-chroman-4-yl)-acetic acid
CID 13850115
(4-Hydroxy-2,7-dimethyl-6-nitro-chroman-4-yl)-acetic acid
CID 13850117
(7-Fluoro-4-hydroxy-2-methyl-6-nitro-chroman-4-yl)-acetic acid
CID 13850127
3-Ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid
CID 58172969
3-Acetyl-4-hydroxy-6-nitrochromen-2-one
CID 145953662
Ethyl 2-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-3-oxobutanoate
CID 54681907
5-Nitro-2-phenoxybenzoic acid
CID 275212
4-Hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54738885
3,4-Dihydro-6-nitrocoumarin
CID 266739
2,2-Dimethyl-6-nitro-2,3-dihydro-4H-1-benzopyran-4-one
CID 14773389

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid (CID 14773441) is 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid is CC1(C)C[C@@](O)(CC(=O)O)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid?
The InChIKey is BKRDNNYPPJENDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15NO6/c1-12(2)7-13(17,6-11(15)16)9-5-8(14(18)19)3-4-10(9)20-12/h3-5,17H,6-7H2,1-2H3,(H,15,16)/t13-/m0/s1.
What are the key properties of 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid?
2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid has a molecular weight of 281.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-hydroxy-2,2-dimethyl-6-nitro-3H-chromen-4-yl]acetic acid is sourced from PubChem (CID 14773441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).