(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C23H15NO6 — CID 7694425

IUPAC(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1ccc(COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H15NO6/c1-13-6-8-14(9-7-13)12-30-23(27)18-11-10-17-19(20(18)24(28)29)22(26)16-5-3-2-4-15(16)21(17)25/h2-11H,12H2,1H3
InChIKeyNOPSMMKHGCJGSV-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.04
Rot. Bonds4

About (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 7694425) has the molecular formula C23H15NO6 and a molecular weight of 401.37 g/mol. Its IUPAC name is (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID7694425
Molecular FormulaC23H15NO6
Molecular Weight401.37 g/mol
Exact Mass401.09
IUPAC Name(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1ccc(COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H15NO6/c1-13-6-8-14(9-7-13)12-30-23(27)18-11-10-17-19(20(18)24(28)29)22(26)16-5-3-2-4-15(16)21(17)25/h2-11H,12H2,1H3
InChIKeyNOPSMMKHGCJGSV-UHFFFAOYSA-N
XLogP4.04
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384
ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate
CID 42583993
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 7694425) is (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is Cc1ccc(COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is NOPSMMKHGCJGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO6/c1-13-6-8-14(9-7-13)12-30-23(27)18-11-10-17-19(20(18)24(28)29)22(26)16-5-3-2-4-15(16)21(17)25/h2-11H,12H2,1H3.
What are the key properties of (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 401.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 7694425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).