3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide

C16H13N3O4 — CID 3738377

IUPAC3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
SMILESO=C(C=Cc1ccccc1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4/c20-15(10-9-12-5-2-1-3-6-12)17-18-16(21)13-7-4-8-14(11-13)19(22)23/h1-11H,(H,17,20)(H,18,21)
InChIKeyIKFULVTWANEYQR-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.07
Rot. Bonds4

About 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide

3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide (PubChem CID 3738377) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide.

Molecular Properties

Compound Name3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
PubChem CID3738377
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
SMILESO=C(C=Cc1ccccc1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4/c20-15(10-9-12-5-2-1-3-6-12)17-18-16(21)13-7-4-8-14(11-13)19(22)23/h1-11H,(H,17,20)(H,18,21)
InChIKeyIKFULVTWANEYQR-UHFFFAOYSA-N
XLogP2.07
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
3-nitro-N'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]benzohydrazide
CID 9333456
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 6133004
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
N'-(3-naphthalen-1-ylprop-2-enoyl)-3-nitrobenzohydrazide
CID 5191128
3-nitro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8867207
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890
N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55510645
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
3-chloro-N'-[(Z)-3-phenylprop-2-enoyl]benzohydrazide
CID 2166903
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-4-phenylbenzohydrazide
CID 26253538

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide?
The IUPAC name of 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide (CID 3738377) is 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide.
What is the SMILES notation for 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide?
The canonical SMILES for 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide is O=C(C=Cc1ccccc1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide?
The InChIKey is IKFULVTWANEYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-15(10-9-12-5-2-1-3-6-12)17-18-16(21)13-7-4-8-14(11-13)19(22)23/h1-11H,(H,17,20)(H,18,21).
What are the key properties of 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide?
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide has a molecular weight of 311.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide is sourced from PubChem (CID 3738377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).