2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate

C18H13N4O5- — CID 7046258

IUPAC2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C18H14N4O5/c1-11-16(17(21-27-11)12-5-3-2-4-6-12)18(24)20-19-10-13-9-14(22(25)26)7-8-15(13)23/h2-10,23H,1H3,(H,20,24)/p-1/b19-10-
InChIKeyBCKTYTPGWISMID-GRSHGNNSSA-M
MW365.33 g/mol
LogP2.40
Rot. Bonds5

About 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate

2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7046258) has the molecular formula C18H13N4O5- and a molecular weight of 365.33 g/mol. Its IUPAC name is 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7046258
Molecular FormulaC18H13N4O5-
Molecular Weight365.33 g/mol
Exact Mass365.09
IUPAC Name2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C18H14N4O5/c1-11-16(17(21-27-11)12-5-3-2-4-6-12)18(24)20-19-10-13-9-14(22(25)26)7-8-15(13)23/h2-10,23H,1H3,(H,20,24)/p-1/b19-10-
InChIKeyBCKTYTPGWISMID-GRSHGNNSSA-M
XLogP2.40
TPSA133.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 52.40
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

5-methyl-N'-(3-nitrobenzoyl)-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 9033711
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 135411416
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 136712993
N-[(Z)-1H-indol-3-ylmethylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 136757941
N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5372739
N-[(4-bromophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219034
N-[(3-chlorophenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1219053
2-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 135582503
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
5-methyl-3-phenyl-N-[[(E)-3-phenylprop-2-enylidene]amino]-1,2-oxazole-4-carboxamide
CID 16745878
(2-chloro-4-nitrophenyl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 71669801
2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
CID 7930371

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate (CID 7046258) is 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate is Cc1onc(-c2ccccc2)c1C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is BCKTYTPGWISMID-GRSHGNNSSA-M. The full InChI is InChI=1S/C18H14N4O5/c1-11-16(17(21-27-11)12-5-3-2-4-6-12)18(24)20-19-10-13-9-14(22(25)26)7-8-15(13)23/h2-10,23H,1H3,(H,20,24)/p-1/b19-10-.
What are the key properties of 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate?
2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 365.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7046258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).