(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide

C16H15N5O4 — CID 140671933

IUPAC(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide
SMILES[C-]#[N+]/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C16H15N5O4/c1-16(2,3)13-9-12(20-25-13)14(22)15(17-4)19-18-10-6-5-7-11(8-10)21(23)24/h5-9,18H,1-3H3/b19-15-
InChIKeyVRMKWCJVCCRZJJ-CYVLTUHYSA-N
MW341.33 g/mol
LogP3.41
Rot. Bonds5

About (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide

(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide (PubChem CID 140671933) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide.

Molecular Properties

Compound Name(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide
PubChem CID140671933
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide
SMILES[C-]#[N+]/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C16H15N5O4/c1-16(2,3)13-9-12(20-25-13)14(22)15(17-4)19-18-10-6-5-7-11(8-10)21(23)24/h5-9,18H,1-3H3/b19-15-
InChIKeyVRMKWCJVCCRZJJ-CYVLTUHYSA-N
XLogP3.41
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethyl N-[(2E)-2-isocyano-2-[(3-nitrophenyl)hydrazinylidene]acetyl]carbamate
CID 59139809
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
CID 71712071
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
CID 3873452
(1Z)-2-hydrazinyl-N-(3-nitroanilino)-2-oxoethanimidoyl cyanide
CID 6523367
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
1-(3-nitroanilino)propan-2-one
CID 141021170
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide?
The IUPAC name of (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide (CID 140671933) is (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide.
What is the SMILES notation for (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide?
The canonical SMILES for (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide is [C-]#[N+]/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1cc(C(C)(C)C)on1.
What is the InChIKey of (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide?
The InChIKey is VRMKWCJVCCRZJJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-16(2,3)13-9-12(20-25-13)14(22)15(17-4)19-18-10-6-5-7-11(8-10)21(23)24/h5-9,18H,1-3H3/b19-15-.
What are the key properties of (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide?
(1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide has a molecular weight of 341.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-nitroanilino)-2-oxoethanimidoyl isocyanide is sourced from PubChem (CID 140671933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).