2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate

C18H13N4O4- — CID 9215978

IUPAC2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate
SMILESC=CCN1C(=O)/C(=N\N=C/c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H14N4O4/c1-2-9-21-14-6-4-3-5-13(14)17(18(21)24)20-19-11-12-7-8-16(23)15(10-12)22(25)26/h2-8,10-11,23H,1,9H2/p-1/b19-11-,20-17-
InChIKeyBCCLNKFLNJWPLR-HMXFOJJMSA-M
MW349.33 g/mol
LogP2.02
Rot. Bonds5

About 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate

2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate (PubChem CID 9215978) has the molecular formula C18H13N4O4- and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate
PubChem CID9215978
Molecular FormulaC18H13N4O4-
Molecular Weight349.33 g/mol
Exact Mass349.09
IUPAC Name2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate
SMILESC=CCN1C(=O)/C(=N\N=C/c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C18H14N4O4/c1-2-9-21-14-6-4-3-5-13(14)17(18(21)24)20-19-11-12-7-8-16(23)15(10-12)22(25)26/h2-8,10-11,23H,1,9H2/p-1/b19-11-,20-17-
InChIKeyBCCLNKFLNJWPLR-HMXFOJJMSA-M
XLogP2.02
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(3Z)-3-[(E)-(4-hydroxy-3-nitrophenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135577356
(3E)-1-prop-2-enyl-3-[(Z)-pyridin-2-ylmethylidenehydrazinylidene]indol-2-one
CID 9216037
(3Z)-3-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214138
(3Z)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1-prop-2-enylindol-2-one
CID 135702042
(3E)-1-prop-2-enyl-3-[(E)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]indol-2-one
CID 6904542
2-[(Z)-[(Z)-(1-benzyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]-4-nitrophenolate
CID 7302313
4-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-2-nitrophenol
CID 135846474
N-(4-methylphenyl)-2-[3-[(3-nitrophenyl)methylidenehydrazinylidene]-2-oxoindol-1-yl]acetamide
CID 4563663
(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
(3E)-3-(2-adamantylidenehydrazinylidene)-1-prop-2-enylindol-2-one
CID 9216091
1-(hydroxymethyl)-3-[(5-nitrofuran-2-yl)methylidenehydrazinylidene]indol-2-one
CID 165340609
3-(3-chloro-4-methylphenyl)imino-1-prop-2-enylindol-2-one
CID 3513622

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate (CID 9215978) is 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate is C=CCN1C(=O)/C(=N\N=C/c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate?
The InChIKey is BCCLNKFLNJWPLR-HMXFOJJMSA-M. The full InChI is InChI=1S/C18H14N4O4/c1-2-9-21-14-6-4-3-5-13(14)17(18(21)24)20-19-11-12-7-8-16(23)15(10-12)22(25)26/h2-8,10-11,23H,1,9H2/p-1/b19-11-,20-17-.
What are the key properties of 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate?
2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate has a molecular weight of 349.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(Z)-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 9215978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).