[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C18H14BrN3O7 — CID 27705619

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(COC(=O)CCn1c(=O)oc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H14BrN3O7/c19-12-9-11(22(26)27)5-6-13(12)20-16(23)10-28-17(24)7-8-21-14-3-1-2-4-15(14)29-18(21)25/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyBHDWBIOCDULIQP-UHFFFAOYSA-N
MW464.23 g/mol
LogP2.84
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 27705619) has the molecular formula C18H14BrN3O7 and a molecular weight of 464.23 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID27705619
Molecular FormulaC18H14BrN3O7
Molecular Weight464.23 g/mol
Exact Mass463.00
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(COC(=O)CCn1c(=O)oc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H14BrN3O7/c19-12-9-11(22(26)27)5-6-13(12)20-16(23)10-28-17(24)7-8-21-14-3-1-2-4-15(14)29-18(21)25/h1-6,9H,7-8,10H2,(H,20,23)
InChIKeyBHDWBIOCDULIQP-UHFFFAOYSA-N
XLogP2.84
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705664
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943
[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403500
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 4855282
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 42962937
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 42316196
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728181
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42040954

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 27705619) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is O=C(COC(=O)CCn1c(=O)oc2ccccc21)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is BHDWBIOCDULIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O7/c19-12-9-11(22(26)27)5-6-13(12)20-16(23)10-28-17(24)7-8-21-14-3-1-2-4-15(14)29-18(21)25/h1-6,9H,7-8,10H2,(H,20,23).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 464.23 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 27705619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).