2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid

C12H12ClNO6 — CID 174259013

IUPAC2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid
SMILESC[C@@H]1Cc2cc(Cl)c([N+](=O)[O-])cc2C(O)(CC(=O)O)O1
InChIInChI=1S/C12H12ClNO6/c1-6-2-7-3-9(13)10(14(18)19)4-8(7)12(17,20-6)5-11(15)16/h3-4,6,17H,2,5H2,1H3,(H,15,16)/t6-,12?/m1/s1
InChIKeyGWLFMIZTLFTQMP-ZJGHLTBISA-N
MW301.68 g/mol
LogP1.83
Rot. Bonds3

About 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid

2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid (PubChem CID 174259013) has the molecular formula C12H12ClNO6 and a molecular weight of 301.68 g/mol. Its IUPAC name is 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid
PubChem CID174259013
Molecular FormulaC12H12ClNO6
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Name2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid
SMILESC[C@@H]1Cc2cc(Cl)c([N+](=O)[O-])cc2C(O)(CC(=O)O)O1
InChIInChI=1S/C12H12ClNO6/c1-6-2-7-3-9(13)10(14(18)19)4-8(7)12(17,20-6)5-11(15)16/h3-4,6,17H,2,5H2,1H3,(H,15,16)/t6-,12?/m1/s1
InChIKeyGWLFMIZTLFTQMP-ZJGHLTBISA-N
XLogP1.83
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 51.83
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-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
CID 115555461
2-[1-(5-chloro-2-methyl-4-nitroanilino)cyclopentyl]acetic acid
CID 115555425
5-chloro-6-nitro-2,3-dihydro-1H-indole
CID 126455496
2-(4-chloro-5-cyclopropyl-2-nitrophenyl)acetic acid
CID 170578342
5-chloro-6-nitro-1,3-dihydroindol-2-one
CID 141362608
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 142365880
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
N-(4-chloro-3-nitrophenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 2401395
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid (CID 174259013) is 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid is C[C@@H]1Cc2cc(Cl)c([N+](=O)[O-])cc2C(O)(CC(=O)O)O1.
What is the InChIKey of 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid?
The InChIKey is GWLFMIZTLFTQMP-ZJGHLTBISA-N. The full InChI is InChI=1S/C12H12ClNO6/c1-6-2-7-3-9(13)10(14(18)19)4-8(7)12(17,20-6)5-11(15)16/h3-4,6,17H,2,5H2,1H3,(H,15,16)/t6-,12?/m1/s1.
What are the key properties of 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid?
2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid has a molecular weight of 301.68 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-chloro-1-hydroxy-3-methyl-7-nitro-3,4-dihydroisochromen-1-yl]acetic acid is sourced from PubChem (CID 174259013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).