N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide

C20H23N3O4 — CID 3990860

IUPACN'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23N3O4/c24-18(5-4-13-2-1-3-17(9-13)23(26)27)21-22-19(25)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,9,14-16H,6-8,10-12H2,(H,21,24)(H,22,25)
InChIKeyUERNETXEJQEEJA-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.97
Rot. Bonds4

About N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide

N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide (PubChem CID 3990860) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide
PubChem CID3990860
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23N3O4/c24-18(5-4-13-2-1-3-17(9-13)23(26)27)21-22-19(25)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,9,14-16H,6-8,10-12H2,(H,21,24)(H,22,25)
InChIKeyUERNETXEJQEEJA-UHFFFAOYSA-N
XLogP2.97
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.97
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

[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide
CID 18528037
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 17176089
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7478919
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17176112

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide?
The IUPAC name of N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide (CID 3990860) is N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide.
What is the SMILES notation for N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide?
The canonical SMILES for N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide is O=C(C=Cc1cccc([N+](=O)[O-])c1)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide?
The InChIKey is UERNETXEJQEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-18(5-4-13-2-1-3-17(9-13)23(26)27)21-22-19(25)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,9,14-16H,6-8,10-12H2,(H,21,24)(H,22,25).
What are the key properties of N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide?
N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide has a molecular weight of 369.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide is sourced from PubChem (CID 3990860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).