4,5-dimethoxyphthalic acid;3-nitrophthalic acid

C18H15NO12 — CID 158686651

IUPAC4,5-dimethoxyphthalic acid;3-nitrophthalic acid
SMILESCOc1cc(C(=O)O)c(C(=O)O)cc1OC.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C10H10O6.C8H5NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h3-4H,1-2H3,(H,11,12)(H,13,14);1-3H,(H,10,11)(H,12,13)
InChIKeyIFVAUFKIBPSQIN-UHFFFAOYSA-N
MW437.31 g/mol
LogP2.09
Rot. Bonds7

About 4,5-dimethoxyphthalic acid;3-nitrophthalic acid

4,5-dimethoxyphthalic acid;3-nitrophthalic acid (PubChem CID 158686651) has the molecular formula C18H15NO12 and a molecular weight of 437.31 g/mol. Its IUPAC name is 4,5-dimethoxyphthalic acid;3-nitrophthalic acid.

Molecular Properties

Compound Name4,5-dimethoxyphthalic acid;3-nitrophthalic acid
PubChem CID158686651
Molecular FormulaC18H15NO12
Molecular Weight437.31 g/mol
Exact Mass437.06
IUPAC Name4,5-dimethoxyphthalic acid;3-nitrophthalic acid
SMILESCOc1cc(C(=O)O)c(C(=O)O)cc1OC.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C10H10O6.C8H5NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h3-4H,1-2H3,(H,11,12)(H,13,14);1-3H,(H,10,11)(H,12,13)
InChIKeyIFVAUFKIBPSQIN-UHFFFAOYSA-N
XLogP2.09
TPSA210.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

CID 70569621
CID 70569621
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CID 173336466
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CID 173102006
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-(2-methoxy-6-nitroanilino)benzoic acid
CID 121004512
4-methoxy-3-nitrophthalic acid
CID 22663212
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
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CID 19891435

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxyphthalic acid;3-nitrophthalic acid?
The IUPAC name of 4,5-dimethoxyphthalic acid;3-nitrophthalic acid (CID 158686651) is 4,5-dimethoxyphthalic acid;3-nitrophthalic acid.
What is the SMILES notation for 4,5-dimethoxyphthalic acid;3-nitrophthalic acid?
The canonical SMILES for 4,5-dimethoxyphthalic acid;3-nitrophthalic acid is COc1cc(C(=O)O)c(C(=O)O)cc1OC.O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 4,5-dimethoxyphthalic acid;3-nitrophthalic acid?
The InChIKey is IFVAUFKIBPSQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6.C8H5NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2;10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h3-4H,1-2H3,(H,11,12)(H,13,14);1-3H,(H,10,11)(H,12,13).
What are the key properties of 4,5-dimethoxyphthalic acid;3-nitrophthalic acid?
4,5-dimethoxyphthalic acid;3-nitrophthalic acid has a molecular weight of 437.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxyphthalic acid;3-nitrophthalic acid is sourced from PubChem (CID 158686651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).