2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide

C16H11BrN6O8 — CID 4914226

IUPAC2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)NN=Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H11BrN6O8/c17-12-4-2-1-3-10(12)16(25)18-8-15(24)20-19-7-11-13(22(28)29)5-9(21(26)27)6-14(11)23(30)31/h1-7H,8H2,(H,18,25)(H,20,24)
InChIKeyOYMQGDCQBUITQS-UHFFFAOYSA-N
MW495.20 g/mol
LogP2.05
Rot. Bonds8

About 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide

2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide (PubChem CID 4914226) has the molecular formula C16H11BrN6O8 and a molecular weight of 495.20 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide
PubChem CID4914226
Molecular FormulaC16H11BrN6O8
Molecular Weight495.20 g/mol
Exact Mass493.98
IUPAC Name2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)NN=Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H11BrN6O8/c17-12-4-2-1-3-10(12)16(25)18-8-15(24)20-19-7-11-13(22(28)29)5-9(21(26)27)6-14(11)23(30)31/h1-7H,8H2,(H,18,25)(H,20,24)
InChIKeyOYMQGDCQBUITQS-UHFFFAOYSA-N
XLogP2.05
TPSA199.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2-bromo-N-[2-[(2E)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 56697492
N-[2-[(2E)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 135514407
2-bromo-N-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136720747
2-bromo-N-[2-[2-[(5-bromo-2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3379679
2-hydroxy-N-[2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135750575
2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4216043
2-chloro-N-[2-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3125178
2-bromo-N-[2-[(2E)-2-(furan-3-ylmethylidene)hydrazinyl]-2-oxoethyl]benzamide
CID 46502016
2-bromo-N-[2-[2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4265295
N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]naphthalene-1-carboxamide
CID 6009175
2-methoxy-N-[2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4007452
2-methoxy-N-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6107015

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide (CID 4914226) is 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide is O=C(CNC(=O)c1ccccc1Br)NN=Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is OYMQGDCQBUITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O8/c17-12-4-2-1-3-10(12)16(25)18-8-15(24)20-19-7-11-13(22(28)29)5-9(21(26)27)6-14(11)23(30)31/h1-7H,8H2,(H,18,25)(H,20,24).
What are the key properties of 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide?
2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 495.20 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-oxo-2-[2-[(2,4,6-trinitrophenyl)methylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 4914226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).