(2-nitrophenyl)methanetricarboxylic acid

C10H7NO8 — CID 140983410

IUPAC(2-nitrophenyl)methanetricarboxylic acid
SMILESO=C(O)C(C(=O)O)(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO8/c12-7(13)10(8(14)15,9(16)17)5-3-1-2-4-6(5)11(18)19/h1-4H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyMBRXJCVJLTVFBU-UHFFFAOYSA-N
MW269.16 g/mol
LogP0.09
Rot. Bonds5

About (2-nitrophenyl)methanetricarboxylic acid

(2-nitrophenyl)methanetricarboxylic acid (PubChem CID 140983410) has the molecular formula C10H7NO8 and a molecular weight of 269.16 g/mol. Its IUPAC name is (2-nitrophenyl)methanetricarboxylic acid.

Molecular Properties

Compound Name(2-nitrophenyl)methanetricarboxylic acid
PubChem CID140983410
Molecular FormulaC10H7NO8
Molecular Weight269.16 g/mol
Exact Mass269.02
IUPAC Name(2-nitrophenyl)methanetricarboxylic acid
SMILESO=C(O)C(C(=O)O)(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO8/c12-7(13)10(8(14)15,9(16)17)5-3-1-2-4-6(5)11(18)19/h1-4H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyMBRXJCVJLTVFBU-UHFFFAOYSA-N
XLogP0.09
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
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CID 117048118
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
2-nitroaniline;2,2,2-trifluoroacetic acid
CID 141456487
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
benzene;2-nitrobenzoic acid
CID 19891435
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile
CID 56925957
azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
CID 174219269
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methanetricarboxylic acid?
The IUPAC name of (2-nitrophenyl)methanetricarboxylic acid (CID 140983410) is (2-nitrophenyl)methanetricarboxylic acid.
What is the SMILES notation for (2-nitrophenyl)methanetricarboxylic acid?
The canonical SMILES for (2-nitrophenyl)methanetricarboxylic acid is O=C(O)C(C(=O)O)(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methanetricarboxylic acid?
The InChIKey is MBRXJCVJLTVFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO8/c12-7(13)10(8(14)15,9(16)17)5-3-1-2-4-6(5)11(18)19/h1-4H,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of (2-nitrophenyl)methanetricarboxylic acid?
(2-nitrophenyl)methanetricarboxylic acid has a molecular weight of 269.16 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methanetricarboxylic acid is sourced from PubChem (CID 140983410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).