1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid

C13H11NO5 — CID 67739880

IUPAC1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
SMILESCOc1c(C(=O)O)c(C)c([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H11NO5/c1-7-10(13(15)16)12(19-2)9-6-4-3-5-8(9)11(7)14(17)18/h3-6H,1-2H3,(H,15,16)
InChIKeyBWTMUTJDRMXUPP-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.76
Rot. Bonds3

About 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid

1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid (PubChem CID 67739880) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
PubChem CID67739880
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
SMILESCOc1c(C(=O)O)c(C)c([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H11NO5/c1-7-10(13(15)16)12(19-2)9-6-4-3-5-8(9)11(7)14(17)18/h3-6H,1-2H3,(H,15,16)
InChIKeyBWTMUTJDRMXUPP-UHFFFAOYSA-N
XLogP2.76
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.76
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

6-methoxy-2,4-dimethyl-3-nitrobenzoic acid
CID 50883102
(10-nitroanthracen-9-yl) acetate
CID 177437243
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
4-methoxy-3-nitrophthalic acid
CID 22663212
1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone
CID 58335338
1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
CID 3919311
2-methoxy-5,6-dimethyl-3-phenylbenzoic acid
CID 175512460
2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
CID 70196705
1-(dimethoxymethyl)-4-nitronaphthalene-2,3-diol
CID 118586883
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid?
The IUPAC name of 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid (CID 67739880) is 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid is COc1c(C(=O)O)c(C)c([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid?
The InChIKey is BWTMUTJDRMXUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-7-10(13(15)16)12(19-2)9-6-4-3-5-8(9)11(7)14(17)18/h3-6H,1-2H3,(H,15,16).
What are the key properties of 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid?
1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid has a molecular weight of 261.23 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid is sourced from PubChem (CID 67739880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).