4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C20H15N4O5- — CID 7340677

IUPAC4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H16N4O5/c25-19(12-14-3-1-4-17(11-14)24(28)29)22-21-13-18-5-2-10-23(18)16-8-6-15(7-9-16)20(26)27/h1-11,13H,12H2,(H,22,25)(H,26,27)/p-1/b21-13-
InChIKeyRZPJBVAKOBJZGS-BKUYFWCQSA-M
MW391.36 g/mol
LogP1.44
Rot. Bonds7

About 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate

4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 7340677) has the molecular formula C20H15N4O5- and a molecular weight of 391.36 g/mol. Its IUPAC name is 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID7340677
Molecular FormulaC20H15N4O5-
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Name4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C20H16N4O5/c25-19(12-14-3-1-4-17(11-14)24(28)29)22-21-13-18-5-2-10-23(18)16-8-6-15(7-9-16)20(26)27/h1-11,13H,12H2,(H,22,25)(H,26,27)/p-1/b21-13-
InChIKeyRZPJBVAKOBJZGS-BKUYFWCQSA-M
XLogP1.44
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 3894986
N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-phenylacetamide
CID 4556577
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
N-[[1-(4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4019273
4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7317234
N-[(E)-(2-cyanophenyl)methylideneamino]-2-(3-nitrophenyl)acetamide
CID 75394011
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 3974279
N-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 5178741
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
CID 126029088
3-methoxy-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5133184

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 7340677) is 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is O=C(Cc1cccc([N+](=O)[O-])c1)N/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is RZPJBVAKOBJZGS-BKUYFWCQSA-M. The full InChI is InChI=1S/C20H16N4O5/c25-19(12-14-3-1-4-17(11-14)24(28)29)22-21-13-18-5-2-10-23(18)16-8-6-15(7-9-16)20(26)27/h1-11,13H,12H2,(H,22,25)(H,26,27)/p-1/b21-13-.
What are the key properties of 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 391.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-[[2-(3-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 7340677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).