2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid

C17H18N2O6 — CID 118173469

IUPAC2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid
SMILESCC(c1ccccc1[N+](=O)[O-])N(CCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C17H18N2O6/c1-11(13-4-2-3-5-14(13)19(24)25)18(17(22)23)9-8-12-6-7-15(20)16(21)10-12/h2-7,10-11,20-21H,8-9H2,1H3,(H,22,23)
InChIKeyZPUUUTJZMNRGOR-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.29
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid

2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid (PubChem CID 118173469) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid
PubChem CID118173469
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid
SMILESCC(c1ccccc1[N+](=O)[O-])N(CCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C17H18N2O6/c1-11(13-4-2-3-5-14(13)19(24)25)18(17(22)23)9-8-12-6-7-15(20)16(21)10-12/h2-7,10-11,20-21H,8-9H2,1H3,(H,22,23)
InChIKeyZPUUUTJZMNRGOR-UHFFFAOYSA-N
XLogP3.29
TPSA124.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid (CID 118173469) is 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid is CC(c1ccccc1[N+](=O)[O-])N(CCc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid?
The InChIKey is ZPUUUTJZMNRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-11(13-4-2-3-5-14(13)19(24)25)18(17(22)23)9-8-12-6-7-15(20)16(21)10-12/h2-7,10-11,20-21H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid?
2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid has a molecular weight of 346.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl-[1-(2-nitrophenyl)ethyl]carbamic acid is sourced from PubChem (CID 118173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).