2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid

C17H18BrN3O6 — CID 154976744

IUPAC2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOc1cccc(Nc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18BrN3O6/c18-12-4-5-16(21(24)25)15(10-12)20-13-2-1-3-14(11-13)27-9-8-26-7-6-19-17(22)23/h1-5,10-11,19-20H,6-9H2,(H,22,23)
InChIKeyIVLUXNBHYYADSG-UHFFFAOYSA-N
MW440.25 g/mol
LogP3.76
Rot. Bonds10

About 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid

2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid (PubChem CID 154976744) has the molecular formula C17H18BrN3O6 and a molecular weight of 440.25 g/mol. Its IUPAC name is 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid
PubChem CID154976744
Molecular FormulaC17H18BrN3O6
Molecular Weight440.25 g/mol
Exact Mass439.04
IUPAC Name2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOc1cccc(Nc2cc(Br)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18BrN3O6/c18-12-4-5-16(21(24)25)15(10-12)20-13-2-1-3-14(11-13)27-9-8-26-7-6-19-17(22)23/h1-5,10-11,19-20H,6-9H2,(H,22,23)
InChIKeyIVLUXNBHYYADSG-UHFFFAOYSA-N
XLogP3.76
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]-3,3-dimethylbutyl] carbamate
CID 175364388
N-[3-[2-(4-bromo-2-nitroanilino)ethoxy]phenyl]acetamide
CID 133286453
[3-(2-nitroanilino)phenyl]methylcarbamic acid
CID 70031184
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
3-(3-bromophenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 26576342
N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
CID 103519572
N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 6087109
4-bromo-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 54791265
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
CID 103853707

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid (CID 154976744) is 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid is O=C(O)NCCOCCOc1cccc(Nc2cc(Br)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid?
The InChIKey is IVLUXNBHYYADSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O6/c18-12-4-5-16(21(24)25)15(10-12)20-13-2-1-3-14(11-13)27-9-8-26-7-6-19-17(22)23/h1-5,10-11,19-20H,6-9H2,(H,22,23).
What are the key properties of 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid?
2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid has a molecular weight of 440.25 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(5-bromo-2-nitroanilino)phenoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 154976744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).