4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate

C14H10ClN4O4- — CID 9241345

IUPAC4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccccc1
InChIInChI=1S/C14H11ClN4O4/c15-10-6-9(13(20)12(7-10)19(22)23)8-16-18-14(21)17-11-4-2-1-3-5-11/h1-8,20H,(H2,17,18,21)/p-1/b16-8-
InChIKeyRVMXVPMBCGLUDY-PXNMLYILSA-M
MW333.71 g/mol
LogP2.48
Rot. Bonds4

About 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate

4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate (PubChem CID 9241345) has the molecular formula C14H10ClN4O4- and a molecular weight of 333.71 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate
PubChem CID9241345
Molecular FormulaC14H10ClN4O4-
Molecular Weight333.71 g/mol
Exact Mass333.04
IUPAC Name4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate
SMILESO=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccccc1
InChIInChI=1S/C14H11ClN4O4/c15-10-6-9(13(20)12(7-10)19(22)23)8-16-18-14(21)17-11-4-2-1-3-5-11/h1-8,20H,(H2,17,18,21)/p-1/b16-8-
InChIKeyRVMXVPMBCGLUDY-PXNMLYILSA-M
XLogP2.48
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.71
LogP ≤ 52.48
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-3-[[(E)-(3-chloro-5-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]urea
CID 135425045
1-[(5-Chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 3494191
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 4455582
4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate
CID 5638133
4-chloro-2-nitro-6-[(Z)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenolate
CID 5673142
4-chloro-2-nitro-6-[(Z)-[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenolate
CID 7416494
4-chloro-2-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7419916
4-Chloro-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]iminomethyl]-6-nitrophenolate
CID 7608549
4-Chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate
CID 7608883
4-chloro-2-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8154495
4-chloro-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8156915
4-chloro-2-[(Z)-[(4-fluorophenyl)methylcarbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8870398

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate?
The IUPAC name of 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate (CID 9241345) is 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate.
What is the SMILES notation for 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate?
The canonical SMILES for 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate is O=C(N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccccc1.
What is the InChIKey of 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate?
The InChIKey is RVMXVPMBCGLUDY-PXNMLYILSA-M. The full InChI is InChI=1S/C14H11ClN4O4/c15-10-6-9(13(20)12(7-10)19(22)23)8-16-18-14(21)17-11-4-2-1-3-5-11/h1-8,20H,(H2,17,18,21)/p-1/b16-8-.
What are the key properties of 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate?
4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate has a molecular weight of 333.71 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenolate is sourced from PubChem (CID 9241345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).