[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate

C16H14N2O6 — CID 108767397

IUPAC[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C16H14N2O6/c1-10(19)24-13-5-3-4-11(8-13)16(20)17-14-7-6-12(18(21)22)9-15(14)23-2/h3-9H,1-2H3,(H,17,20)
InChIKeyBSROZCDTQXSPES-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.78
Rot. Bonds5

About [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate

[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate (PubChem CID 108767397) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate
PubChem CID108767397
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C16H14N2O6/c1-10(19)24-13-5-3-4-11(8-13)16(20)17-14-7-6-12(18(21)22)9-15(14)23-2/h3-9H,1-2H3,(H,17,20)
InChIKeyBSROZCDTQXSPES-UHFFFAOYSA-N
XLogP2.78
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.78
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432
N-(2-methoxy-4-nitrophenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 60651141
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
2-(2,6-diethylphenyl)-N-(2-methoxy-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 108767423

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate?
The IUPAC name of [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate (CID 108767397) is [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate?
The InChIKey is BSROZCDTQXSPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-10(19)24-13-5-3-4-11(8-13)16(20)17-14-7-6-12(18(21)22)9-15(14)23-2/h3-9H,1-2H3,(H,17,20).
What are the key properties of [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate?
[3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate has a molecular weight of 330.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 108767397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).