1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid

C18H13NO7 — CID 11760043

IUPAC1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(CO)cc2[N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C18H13NO7/c20-9-10-5-6-15(14(7-10)19(24)25)26-16-8-13(18(22)23)17(21)12-4-2-1-3-11(12)16/h1-8,20-21H,9H2,(H,22,23)
InChIKeyMYUNENOSQIFYEF-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.44
Rot. Bonds5

About 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid

1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid (PubChem CID 11760043) has the molecular formula C18H13NO7 and a molecular weight of 355.30 g/mol. Its IUPAC name is 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid
PubChem CID11760043
Molecular FormulaC18H13NO7
Molecular Weight355.30 g/mol
Exact Mass355.07
IUPAC Name1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(CO)cc2[N+](=O)[O-])c2ccccc2c1O
InChIInChI=1S/C18H13NO7/c20-9-10-5-6-15(14(7-10)19(24)25)26-16-8-13(18(22)23)17(21)12-4-2-1-3-11(12)16/h1-8,20-21H,9H2,(H,22,23)
InChIKeyMYUNENOSQIFYEF-UHFFFAOYSA-N
XLogP3.44
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
CID 63653967
[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
CID 63648194
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[4-(2,5-dichlorophenoxy)-3-nitrophenyl]methanol
CID 28964082
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760
2-(2-nitrophenoxy)benzoic acid
CID 19922477
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
[4-(4-chloro-2-nitrophenoxy)-3-methylphenyl]methanol
CID 62122577
[4-[(2,6-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 114930513
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid (CID 11760043) is 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid is O=C(O)c1cc(Oc2ccc(CO)cc2[N+](=O)[O-])c2ccccc2c1O.
What is the InChIKey of 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid?
The InChIKey is MYUNENOSQIFYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO7/c20-9-10-5-6-15(14(7-10)19(24)25)26-16-8-13(18(22)23)17(21)12-4-2-1-3-11(12)16/h1-8,20-21H,9H2,(H,22,23).
What are the key properties of 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid?
1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid has a molecular weight of 355.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 11760043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).