N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide

C21H16ClN5O4 — CID 59089727

IUPACN-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H16ClN5O4/c1-12(23)13-2-4-14(5-3-13)20(28)25-18-10-16(27(30)31)7-8-17(18)21(29)26-19-9-6-15(22)11-24-19/h2-11,23H,1H3,(H,25,28)(H,24,26,29)/b23-12+
InChIKeyHUAITXMNOIKPQO-FSJBWODESA-N
MW437.84 g/mol
LogP4.54
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide

N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide (PubChem CID 59089727) has the molecular formula C21H16ClN5O4 and a molecular weight of 437.84 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide
PubChem CID59089727
Molecular FormulaC21H16ClN5O4
Molecular Weight437.84 g/mol
Exact Mass437.09
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H16ClN5O4/c1-12(23)13-2-4-14(5-3-13)20(28)25-18-10-16(27(30)31)7-8-17(18)21(29)26-19-9-6-15(22)11-24-19/h2-11,23H,1H3,(H,25,28)(H,24,26,29)/b23-12+
InChIKeyHUAITXMNOIKPQO-FSJBWODESA-N
XLogP4.54
TPSA138.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide (CID 59089727) is N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide is [H]/N=C(\C)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide?
The InChIKey is HUAITXMNOIKPQO-FSJBWODESA-N. The full InChI is InChI=1S/C21H16ClN5O4/c1-12(23)13-2-4-14(5-3-13)20(28)25-18-10-16(27(30)31)7-8-17(18)21(29)26-19-9-6-15(22)11-24-19/h2-11,23H,1H3,(H,25,28)(H,24,26,29)/b23-12+.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide?
N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide has a molecular weight of 437.84 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[(4-ethanimidoylbenzoyl)amino]-4-nitrobenzamide is sourced from PubChem (CID 59089727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).