(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride

C9H7ClN2O4 — CID 58370468

IUPAC(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride
SMILESCc1cc(C(=O)/C(Cl)=N/O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O4/c1-5-4-6(8(13)9(10)11-14)2-3-7(5)12(15)16/h2-4,14H,1H3/b11-9-
InChIKeyFBDDOVJTDXYWRR-LUAWRHEFSA-N
MW242.62 g/mol
LogP2.11
Rot. Bonds3

About (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride

(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride (PubChem CID 58370468) has the molecular formula C9H7ClN2O4 and a molecular weight of 242.62 g/mol. Its IUPAC name is (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride.

Molecular Properties

Compound Name(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride
PubChem CID58370468
Molecular FormulaC9H7ClN2O4
Molecular Weight242.62 g/mol
Exact Mass242.01
IUPAC Name(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride
SMILESCc1cc(C(=O)/C(Cl)=N/O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O4/c1-5-4-6(8(13)9(10)11-14)2-3-7(5)12(15)16/h2-4,14H,1H3/b11-9-
InChIKeyFBDDOVJTDXYWRR-LUAWRHEFSA-N
XLogP2.11
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.62
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-hydroxy-3-methyl-4-nitrobenzenecarboximidoyl chloride
CID 23159814
(NE)-N-[1-(3-methyl-4-nitrophenyl)ethylidene]hydroxylamine
CID 172974289
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
(1Z)-3-methyl-4-nitro-N-phenylbenzenecarbohydrazonoyl chloride
CID 12730139
N'-hydroxy-3-methyl-4-nitrobenzenecarboximidamide;3-methyl-4-nitrobenzonitrile
CID 158939002
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 115884620
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride?
The IUPAC name of (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride (CID 58370468) is (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride.
What is the SMILES notation for (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride?
The canonical SMILES for (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride is Cc1cc(C(=O)/C(Cl)=N/O)ccc1[N+](=O)[O-].
What is the InChIKey of (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride?
The InChIKey is FBDDOVJTDXYWRR-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H7ClN2O4/c1-5-4-6(8(13)9(10)11-14)2-3-7(5)12(15)16/h2-4,14H,1H3/b11-9-.
What are the key properties of (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride?
(1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride has a molecular weight of 242.62 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-hydroxy-2-(3-methyl-4-nitrophenyl)-2-oxoethanimidoyl chloride is sourced from PubChem (CID 58370468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).