(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid

C16H11BrN2O5 — CID 6209892

IUPAC(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Br)c([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C16H11BrN2O5/c17-12-7-6-10(9-14(12)19(23)24)8-13(16(21)22)18-15(20)11-4-2-1-3-5-11/h1-9H,(H,18,20)(H,21,22)/b13-8+
InChIKeyIURVQGOXLAMRIQ-MDWZMJQESA-N
MW391.18 g/mol
LogP3.21
Rot. Bonds5

About (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid

(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid (PubChem CID 6209892) has the molecular formula C16H11BrN2O5 and a molecular weight of 391.18 g/mol. Its IUPAC name is (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
PubChem CID6209892
Molecular FormulaC16H11BrN2O5
Molecular Weight391.18 g/mol
Exact Mass389.99
IUPAC Name(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(Br)c([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIInChI=1S/C16H11BrN2O5/c17-12-7-6-10(9-14(12)19(23)24)8-13(16(21)22)18-15(20)11-4-2-1-3-5-11/h1-9H,(H,18,20)(H,21,22)/b13-8+
InChIKeyIURVQGOXLAMRIQ-MDWZMJQESA-N
XLogP3.21
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5205569
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
2-benzamido-3-[4-[(2,4-dinitrophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4769155
(Z)-2-benzamido-3-(4-boronophenyl)prop-2-enoic acid
CID 10913942
N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135822731
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
1-bromo-4-(3-bromo-2-methylprop-1-enyl)-2-nitrobenzene
CID 79322182
(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 10322967
(E)-2-benzamido-3-[3-(2-chloro-4-nitrophenoxy)phenyl]prop-2-enoic acid
CID 22148253

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid (CID 6209892) is (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(Br)c([N+](=O)[O-])c1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is IURVQGOXLAMRIQ-MDWZMJQESA-N. The full InChI is InChI=1S/C16H11BrN2O5/c17-12-7-6-10(9-14(12)19(23)24)8-13(16(21)22)18-15(20)11-4-2-1-3-5-11/h1-9H,(H,18,20)(H,21,22)/b13-8+.
What are the key properties of (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid?
(E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 391.18 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(4-bromo-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 6209892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).