5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile

C16H17N5O3 — CID 4700402

IUPAC5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NN=Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H17N5O3/c1-3-12(4-2)15-19-14(9-17)16(24-15)20-18-10-11-5-7-13(8-6-11)21(22)23/h5-8,10,12,20H,3-4H2,1-2H3
InChIKeyDJHMAMCNLLKNHA-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.80
Rot. Bonds7

About 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile

5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile (PubChem CID 4700402) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
PubChem CID4700402
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NN=Cc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C16H17N5O3/c1-3-12(4-2)15-19-14(9-17)16(24-15)20-18-10-11-5-7-13(8-6-11)21(22)23/h5-8,10,12,20H,3-4H2,1-2H3
InChIKeyDJHMAMCNLLKNHA-UHFFFAOYSA-N
XLogP3.80
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-pentan-3-yl-5-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 4700384
2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 4700416
5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6374654
5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700410
5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34317581
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106
2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 34925029
2-tert-butyl-5-[2-[[4-(propan-2-yloxymethyl)phenyl]methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983638
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
2-ethyl-5-[(2E)-2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 44615473
5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]furo[2,3-d]pyrimidin-2-amine
CID 2835949

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile (CID 4700402) is 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile is CCC(CC)c1nc(C#N)c(NN=Cc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is DJHMAMCNLLKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-3-12(4-2)15-19-14(9-17)16(24-15)20-18-10-11-5-7-13(8-6-11)21(22)23/h5-8,10,12,20H,3-4H2,1-2H3.
What are the key properties of 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4700402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).