5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid

C10H10N2O5 — CID 58018326

IUPAC5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid
SMILESCN(C=O)Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H10N2O5/c1-11(6-13)5-7-2-3-9(12(16)17)8(4-7)10(14)15/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyQPTYKCXIKBPPLE-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.88
Rot. Bonds5

About 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid

5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid (PubChem CID 58018326) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid
PubChem CID58018326
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid
SMILESCN(C=O)Cc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H10N2O5/c1-11(6-13)5-7-2-3-9(12(16)17)8(4-7)10(14)15/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyQPTYKCXIKBPPLE-UHFFFAOYSA-N
XLogP0.88
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
CID 51354468
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
CID 70955057
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
5-(3-methyl-2,5-dioxopyrrol-1-yl)-2-nitrobenzoic acid
CID 57215929
CID 131882464
CID 131882464
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739673
5-(hydroxyiminomethyl)-2-nitrobenzoic acid
CID 172829648
2-nitro-5-(2-phenylacetyl)benzoic acid
CID 70152751
methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
CID 70846008

Frequently Asked Questions

What is the IUPAC name of 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid (CID 58018326) is 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid is CN(C=O)Cc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid?
The InChIKey is QPTYKCXIKBPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-11(6-13)5-7-2-3-9(12(16)17)8(4-7)10(14)15/h2-4,6H,5H2,1H3,(H,14,15).
What are the key properties of 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid?
5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid has a molecular weight of 238.20 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[formyl(methyl)amino]methyl]-2-nitrobenzoic acid is sourced from PubChem (CID 58018326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).