methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid

C10H10N2O6 — CID 174410606

IUPACmethane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid
SMILESC.[H]/N=C/c1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H6N2O6.CH4/c10-3-4-1-5(8(12)13)7(11(16)17)6(2-4)9(14)15;/h1-3,10H,(H,12,13)(H,14,15);1H4/b10-3+;
InChIKeyZHTAHCQRUNZPFV-ORVWSRSGSA-N
MW254.20 g/mol
LogP1.62
Rot. Bonds4

About methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid

methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid (PubChem CID 174410606) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namemethane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid
PubChem CID174410606
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Namemethane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid
SMILESC.[H]/N=C/c1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H6N2O6.CH4/c10-3-4-1-5(8(12)13)7(11(16)17)6(2-4)9(14)15;/h1-3,10H,(H,12,13)(H,14,15);1H4/b10-3+;
InChIKeyZHTAHCQRUNZPFV-ORVWSRSGSA-N
XLogP1.62
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3,5-difluoro-2-nitrobenzoic acid
CID 2783365
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
5-(dimethylcarbamoylsulfanyl)-2-nitrobenzene-1,3-dicarboxylic acid
CID 88759420
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
2-chloro-6-(difluoromethyl)-3-nitropyridine-4-carboxylic acid
CID 119021689
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid
CID 3795170

Frequently Asked Questions

What is the IUPAC name of methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid?
The IUPAC name of methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid (CID 174410606) is methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid?
The canonical SMILES for methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid is C.[H]/N=C/c1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid?
The InChIKey is ZHTAHCQRUNZPFV-ORVWSRSGSA-N. The full InChI is InChI=1S/C9H6N2O6.CH4/c10-3-4-1-5(8(12)13)7(11(16)17)6(2-4)9(14)15;/h1-3,10H,(H,12,13)(H,14,15);1H4/b10-3+;.
What are the key properties of methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid?
methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid has a molecular weight of 254.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methanimidoyl-2-nitrobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174410606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).