2-[nitro(phenyl)methylidene]propanedioic acid

C10H7NO6 — CID 154443688

IUPAC2-[nitro(phenyl)methylidene]propanedioic acid
SMILESO=C(O)C(C(=O)O)=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-9(13)7(10(14)15)8(11(16)17)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)
InChIKeyNXOACMGAEKJQJH-UHFFFAOYSA-N
MW237.17 g/mol
LogP0.84
Rot. Bonds4

About 2-[nitro(phenyl)methylidene]propanedioic acid

2-[nitro(phenyl)methylidene]propanedioic acid (PubChem CID 154443688) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-[nitro(phenyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[nitro(phenyl)methylidene]propanedioic acid
PubChem CID154443688
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name2-[nitro(phenyl)methylidene]propanedioic acid
SMILESO=C(O)C(C(=O)O)=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-9(13)7(10(14)15)8(11(16)17)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)
InChIKeyNXOACMGAEKJQJH-UHFFFAOYSA-N
XLogP0.84
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

[(Z)-1,2-dinitroprop-1-enyl]benzene
CID 142001614
sodium;benzoic acid;nitrate
CID 157126281
4-[(E)-2-nitro-1,2-diphenylethenyl]morpholine
CID 14814554
4-[(Z)-2-nitro-1,2-diphenylethenyl]morpholine
CID 12972641
3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol
CID 175293725
[(Z)-2-nitro-1,2-diphenylethenyl] thiocyanate
CID 14814558
1-nitro-2-phenylethene-1,2-diol
CID 139815015
(Z)-4-nitro-4-phenylbut-3-en-2-one
CID 6439839
1-(1-nitro-2,2-diphenylethenyl)-4-(trifluoromethyl)benzene
CID 162534891
diphenylmethanone
CID 3102
3-nitro-3-phenylprop-2-enoic acid
CID 54438335
nitromethane;1-phenylethanone
CID 91277497

Frequently Asked Questions

What is the IUPAC name of 2-[nitro(phenyl)methylidene]propanedioic acid?
The IUPAC name of 2-[nitro(phenyl)methylidene]propanedioic acid (CID 154443688) is 2-[nitro(phenyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[nitro(phenyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[nitro(phenyl)methylidene]propanedioic acid is O=C(O)C(C(=O)O)=C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-[nitro(phenyl)methylidene]propanedioic acid?
The InChIKey is NXOACMGAEKJQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-9(13)7(10(14)15)8(11(16)17)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15).
What are the key properties of 2-[nitro(phenyl)methylidene]propanedioic acid?
2-[nitro(phenyl)methylidene]propanedioic acid has a molecular weight of 237.17 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[nitro(phenyl)methylidene]propanedioic acid is sourced from PubChem (CID 154443688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).