N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide

C17H12N4O8 — CID 3131118

IUPACN'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide
SMILESCOc1ccc2oc(=O)c(C(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2c1
InChIInChI=1S/C17H12N4O8/c1-28-11-3-5-15-9(6-11)7-12(17(23)29-15)16(22)19-18-13-4-2-10(20(24)25)8-14(13)21(26)27/h2-8,18H,1H3,(H,19,22)
InChIKeyFHUBHHULWRTZMF-UHFFFAOYSA-N
MW400.30 g/mol
LogP2.37
Rot. Bonds6

About N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide

N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide (PubChem CID 3131118) has the molecular formula C17H12N4O8 and a molecular weight of 400.30 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide
PubChem CID3131118
Molecular FormulaC17H12N4O8
Molecular Weight400.30 g/mol
Exact Mass400.07
IUPAC NameN'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide
SMILESCOc1ccc2oc(=O)c(C(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2c1
InChIInChI=1S/C17H12N4O8/c1-28-11-3-5-15-9(6-11)7-12(17(23)29-15)16(22)19-18-13-4-2-10(20(24)25)8-14(13)21(26)27/h2-8,18H,1H3,(H,19,22)
InChIKeyFHUBHHULWRTZMF-UHFFFAOYSA-N
XLogP2.37
TPSA166.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
7-methoxy-N'-[2-(4-nitrophenyl)acetyl]-2-oxochromene-3-carbohydrazide
CID 5262575
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023
N'-(2,4-dichlorobenzoyl)-6-methoxy-2-oxochromene-3-carbohydrazide
CID 21239589
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
2-imino-N-(4-methoxyphenyl)-6-nitrochromene-3-carboxamide
CID 19573970

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide?
The IUPAC name of N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide (CID 3131118) is N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide.
What is the SMILES notation for N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide?
The canonical SMILES for N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide is COc1ccc2oc(=O)c(C(=O)NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2c1.
What is the InChIKey of N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide?
The InChIKey is FHUBHHULWRTZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O8/c1-28-11-3-5-15-9(6-11)7-12(17(23)29-15)16(22)19-18-13-4-2-10(20(24)25)8-14(13)21(26)27/h2-8,18H,1H3,(H,19,22).
What are the key properties of N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide?
N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide has a molecular weight of 400.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide is sourced from PubChem (CID 3131118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).