methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate

C16H14N2O7 — CID 25026688

IUPACmethyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(O)c1O
InChIInChI=1S/C16H14N2O7/c1-25-16(22)12-7-6-11(13(19)14(12)20)15(21)17-8-9-2-4-10(5-3-9)18(23)24/h2-7,19-20H,8H2,1H3,(H,17,21)
InChIKeyXKPSHSIPHVCYKC-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.72
Rot. Bonds5

About methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate

methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate (PubChem CID 25026688) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate
PubChem CID25026688
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Namemethyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(O)c1O
InChIInChI=1S/C16H14N2O7/c1-25-16(22)12-7-6-11(13(19)14(12)20)15(21)17-8-9-2-4-10(5-3-9)18(23)24/h2-7,19-20H,8H2,1H3,(H,17,21)
InChIKeyXKPSHSIPHVCYKC-UHFFFAOYSA-N
XLogP1.72
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
CID 159716996
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate (CID 25026688) is methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(O)c1O.
What is the InChIKey of methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate?
The InChIKey is XKPSHSIPHVCYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-25-16(22)12-7-6-11(13(19)14(12)20)15(21)17-8-9-2-4-10(5-3-9)18(23)24/h2-7,19-20H,8H2,1H3,(H,17,21).
What are the key properties of methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate?
methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate has a molecular weight of 346.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 25026688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).