3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide

C20H17N5O4 — CID 6111109

IUPAC3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17N5O4/c1-14(26)22-16-5-2-4-15(12-16)20(27)23-21-13-19-6-3-11-24(19)17-7-9-18(10-8-17)25(28)29/h2-13H,1H3,(H,22,26)(H,23,27)/b21-13-
InChIKeyKSBKRLCQVHYTGY-BKUYFWCQSA-N
MW391.39 g/mol
LogP3.11
Rot. Bonds6

About 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide

3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide (PubChem CID 6111109) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
PubChem CID6111109
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H17N5O4/c1-14(26)22-16-5-2-4-15(12-16)20(27)23-21-13-19-6-3-11-24(19)17-7-9-18(10-8-17)25(28)29/h2-13H,1H3,(H,22,26)(H,23,27)/b21-13-
InChIKeyKSBKRLCQVHYTGY-BKUYFWCQSA-N
XLogP3.11
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 3894986
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2859898
N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4052348
4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6071882
3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6293347
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 3974279
3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 1420431

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide (CID 6111109) is 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is KSBKRLCQVHYTGY-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-14(26)22-16-5-2-4-15(12-16)20(27)23-21-13-19-6-3-11-24(19)17-7-9-18(10-8-17)25(28)29/h2-13H,1H3,(H,22,26)(H,23,27)/b21-13-.
What are the key properties of 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 391.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 6111109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).