4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid

C8H10N2O4 — CID 172840390

IUPAC4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])C=C(N)C=CC1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-8(10(13)14)4-5(9)2-3-6(8)7(11)12/h2-4,6H,9H2,1H3,(H,11,12)
InChIKeyWSEYUHYAJKVHQB-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.14
Rot. Bonds2

About 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid

4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 172840390) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID172840390
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])C=C(N)C=CC1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-8(10(13)14)4-5(9)2-3-6(8)7(11)12/h2-4,6H,9H2,1H3,(H,11,12)
InChIKeyWSEYUHYAJKVHQB-UHFFFAOYSA-N
XLogP0.14
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 70082463
6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
CID 87130256
(1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 98049198
4,6,6-trihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 172837828
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
2-bromo-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66868375
3,4-dimethyl-4-nitrocyclohexa-2,5-diene-1,2-dicarboxylic acid
CID 21114930
4-tert-butyl-6-(3-tert-butyl-6-carboxy-2-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfanyl-5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 172800413
6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 87259878
2-(6-chloro-4-methylsulfonyl-6-nitrocyclohexa-2,4-diene-1-carbonyl)cyclohexane-1,3-dione
CID 175908668
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 172840390) is 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is CC1([N+](=O)[O-])C=C(N)C=CC1C(=O)O.
What is the InChIKey of 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WSEYUHYAJKVHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-8(10(13)14)4-5(9)2-3-6(8)7(11)12/h2-4,6H,9H2,1H3,(H,11,12).
What are the key properties of 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid?
4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-6-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 172840390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).