N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide

C20H16N4O4 — CID 9314025

IUPACN'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C20H16N4O4/c25-19(11-10-15-6-5-7-16(14-15)24(27)28)21-22-20(26)17-8-1-2-9-18(17)23-12-3-4-13-23/h1-14H,(H,21,25)(H,22,26)/b11-10+
InChIKeyQTZUPFCQBSGTPQ-ZHACJKMWSA-N
MW376.37 g/mol
LogP2.86
Rot. Bonds5

About N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide

N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide (PubChem CID 9314025) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
PubChem CID9314025
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC NameN'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C20H16N4O4/c25-19(11-10-15-6-5-7-16(14-15)24(27)28)21-22-20(26)17-8-1-2-9-18(17)23-12-3-4-13-23/h1-14H,(H,21,25)(H,22,26)/b11-10+
InChIKeyQTZUPFCQBSGTPQ-ZHACJKMWSA-N
XLogP2.86
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176369
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
CID 9314013
N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-1,3-diphenylpyrazole-4-carbohydrazide
CID 26664796
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890
4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 17176089
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17176013
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 126006391

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide?
The IUPAC name of N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide (CID 9314025) is N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide?
The canonical SMILES for N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccccc1-n1cccc1.
What is the InChIKey of N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide?
The InChIKey is QTZUPFCQBSGTPQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16N4O4/c25-19(11-10-15-6-5-7-16(14-15)24(27)28)21-22-20(26)17-8-1-2-9-18(17)23-12-3-4-13-23/h1-14H,(H,21,25)(H,22,26)/b11-10+.
What are the key properties of N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide?
N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide has a molecular weight of 376.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide is sourced from PubChem (CID 9314025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).