1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid

C21H18N2O6 — CID 53431160

IUPAC1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1c2c(c([N+](=O)[O-])c(C3CCCCC3)c1C(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N2O6/c22-17-14-16(20(25)12-9-5-4-8-11(12)19(14)24)18(23(28)29)13(15(17)21(26)27)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,22H2,(H,26,27)
InChIKeyHNIPNALJJHDCQT-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.70
Rot. Bonds3

About 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid

1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 53431160) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID53431160
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1c2c(c([N+](=O)[O-])c(C3CCCCC3)c1C(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18N2O6/c22-17-14-16(20(25)12-9-5-4-8-11(12)19(14)24)18(23(28)29)13(15(17)21(26)27)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,22H2,(H,26,27)
InChIKeyHNIPNALJJHDCQT-UHFFFAOYSA-N
XLogP3.70
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid (CID 53431160) is 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid is Nc1c2c(c([N+](=O)[O-])c(C3CCCCC3)c1C(=O)O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is HNIPNALJJHDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c22-17-14-16(20(25)12-9-5-4-8-11(12)19(14)24)18(23(28)29)13(15(17)21(26)27)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,22H2,(H,26,27).
What are the key properties of 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid?
1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclohexyl-4-nitro-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 53431160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).