[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate

C16H14BrN3O4 — CID 6554762

IUPAC[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
SMILESC[C@H](C(=O)O/N=C(/N)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4/c1-10(11-4-8-14(9-5-11)20(22)23)16(21)24-19-15(18)12-2-6-13(17)7-3-12/h2-10H,1H3,(H2,18,19)/t10-/m0/s1
InChIKeyQPWPTHLQTCAXMZ-JTQLQIEISA-N
MW392.21 g/mol
LogP3.32
Rot. Bonds5

About [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate

[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate (PubChem CID 6554762) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Name[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
PubChem CID6554762
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC Name[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
SMILESC[C@H](C(=O)O/N=C(/N)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14BrN3O4/c1-10(11-4-8-14(9-5-11)20(22)23)16(21)24-19-15(18)12-2-6-13(17)7-3-12/h2-10H,1H3,(H2,18,19)/t10-/m0/s1
InChIKeyQPWPTHLQTCAXMZ-JTQLQIEISA-N
XLogP3.32
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)propanoate
CID 2944731
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 3-bromofuran-2-carboxylate
CID 92851301
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343568
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene
CID 141377983
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate?
The IUPAC name of [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate (CID 6554762) is [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate.
What is the SMILES notation for [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate?
The canonical SMILES for [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate is C[C@H](C(=O)O/N=C(/N)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate?
The InChIKey is QPWPTHLQTCAXMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrN3O4/c1-10(11-4-8-14(9-5-11)20(22)23)16(21)24-19-15(18)12-2-6-13(17)7-3-12/h2-10H,1H3,(H2,18,19)/t10-/m0/s1.
What are the key properties of [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate?
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate has a molecular weight of 392.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate is sourced from PubChem (CID 6554762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).