dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate

C16H13NO6 — CID 177479730

IUPACdimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C16H13NO6/c1-22-15(18)13-5-3-4-12(14(13)16(19)23-2)10-6-8-11(9-7-10)17(20)21/h3-9H,1-2H3
InChIKeyADBOIWCEFJFWNO-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.84
Rot. Bonds4

About dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate

dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate (PubChem CID 177479730) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
PubChem CID177479730
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Namedimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C16H13NO6/c1-22-15(18)13-5-3-4-12(14(13)16(19)23-2)10-6-8-11(9-7-10)17(20)21/h3-9H,1-2H3
InChIKeyADBOIWCEFJFWNO-UHFFFAOYSA-N
XLogP2.84
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
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

methyl 2-(3-nitrophenyl)benzoate
CID 11708670
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
N-methyl-2-(4-nitrophenyl)benzamide
CID 176857926
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 10882134
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate (CID 177479730) is dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate is COC(=O)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate?
The InChIKey is ADBOIWCEFJFWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6/c1-22-15(18)13-5-3-4-12(14(13)16(19)23-2)10-6-8-11(9-7-10)17(20)21/h3-9H,1-2H3.
What are the key properties of dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate?
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate has a molecular weight of 315.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 177479730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).