2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate

C14H10N3O6- — CID 7038048

IUPAC2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C14H11N3O6/c1-8-2-4-9(5-3-8)15-14(19)11-6-10(16(20)21)7-12(13(11)18)17(22)23/h2-7,18H,1H3,(H,15,19)/p-1
InChIKeyKYEMGSVVAZJBLL-UHFFFAOYSA-M
MW316.25 g/mol
LogP2.14
Rot. Bonds4

About 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate

2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate (PubChem CID 7038048) has the molecular formula C14H10N3O6- and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate.

Molecular Properties

Compound Name2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
PubChem CID7038048
Molecular FormulaC14H10N3O6-
Molecular Weight316.25 g/mol
Exact Mass316.06
IUPAC Name2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C14H11N3O6/c1-8-2-4-9(5-3-8)15-14(19)11-6-10(16(20)21)7-12(13(11)18)17(22)23/h2-7,18H,1H3,(H,15,19)/p-1
InChIKeyKYEMGSVVAZJBLL-UHFFFAOYSA-M
XLogP2.14
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
2-hydrazinyl-N-(4-methylphenyl)-5-nitrobenzamide
CID 62241799
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-6-[(3-methylphenyl)carbamoyl]-4-nitrophenolate
CID 7038381
4-chloro-2-nitro-6-(phenylcarbamoyl)phenolate
CID 7038591
N-[2-(4-methylphenyl)benzotriazol-5-yl]-2,4-dinitrobenzamide
CID 3117240
N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
CID 17256775

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate?
The IUPAC name of 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate (CID 7038048) is 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate.
What is the SMILES notation for 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate?
The canonical SMILES for 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])cc1.
What is the InChIKey of 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate?
The InChIKey is KYEMGSVVAZJBLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N3O6/c1-8-2-4-9(5-3-8)15-14(19)11-6-10(16(20)21)7-12(13(11)18)17(22)23/h2-7,18H,1H3,(H,15,19)/p-1.
What are the key properties of 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate?
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate has a molecular weight of 316.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate is sourced from PubChem (CID 7038048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).