4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid

C13H15NO8 — CID 175208257

IUPAC4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H9NO6.C4H6O2/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2;1-3(2)4(5)6/h3-4H,1-2H3,(H,11,12);1H2,2H3,(H,5,6)
InChIKeyLDRMHUMHNZMNPF-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.96
Rot. Bonds5

About 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid

4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid (PubChem CID 175208257) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
PubChem CID175208257
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Name4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H9NO6.C4H6O2/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2;1-3(2)4(5)6/h3-4H,1-2H3,(H,11,12);1H2,2H3,(H,5,6)
InChIKeyLDRMHUMHNZMNPF-UHFFFAOYSA-N
XLogP1.96
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
CID 156673633
CID 156673633
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid (CID 175208257) is 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid?
The InChIKey is LDRMHUMHNZMNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6.C4H6O2/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2;1-3(2)4(5)6/h3-4H,1-2H3,(H,11,12);1H2,2H3,(H,5,6).
What are the key properties of 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid?
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid has a molecular weight of 313.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 175208257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).