(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid

C16H11BrN2O4 — CID 1381191

IUPAC(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H11BrN2O4/c17-14-7-3-12(9-15(14)19(22)23)10-18-13-5-1-11(2-6-13)4-8-16(20)21/h1-10H,(H,20,21)/b8-4+,18-10+
InChIKeyVSXINJHXMIIFET-HGBXGJOCSA-N
MW375.18 g/mol
LogP4.21
Rot. Bonds5

About (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid (PubChem CID 1381191) has the molecular formula C16H11BrN2O4 and a molecular weight of 375.18 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
PubChem CID1381191
Molecular FormulaC16H11BrN2O4
Molecular Weight375.18 g/mol
Exact Mass373.99
IUPAC Name(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H11BrN2O4/c17-14-7-3-12(9-15(14)19(22)23)10-18-13-5-1-11(2-6-13)4-8-16(20)21/h1-10H,(H,20,21)/b8-4+,18-10+
InChIKeyVSXINJHXMIIFET-HGBXGJOCSA-N
XLogP4.21
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

1-(4-bromo-3-nitrophenyl)-N-(4-bromophenyl)methanimine
CID 4180599
N-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]acetamide
CID 3598154
(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
CID 91687058
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
2-[(4-bromo-3-nitrophenyl)methylideneamino]-5-methylphenol
CID 691052
4-bromo-3-nitrobenzaldehyde
CID 808792
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
CID 4024879

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid (CID 1381191) is (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid?
The InChIKey is VSXINJHXMIIFET-HGBXGJOCSA-N. The full InChI is InChI=1S/C16H11BrN2O4/c17-14-7-3-12(9-15(14)19(22)23)10-18-13-5-1-11(2-6-13)4-8-16(20)21/h1-10H,(H,20,21)/b8-4+,18-10+.
What are the key properties of (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid has a molecular weight of 375.18 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 1381191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).