5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one

C15H16ClN5O5 — CID 110509782

IUPAC5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCOc1cc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C15H16ClN5O5/c1-8(2)26-14-11(21(23)24)4-9(5-12(14)25-3)6-17-19-10-7-18-20-15(22)13(10)16/h4-8H,1-3H3,(H2,19,20,22)/b17-6-
InChIKeyMLVGNKWYQWAZRX-FMQZQXMHSA-N
MW381.78 g/mol
LogP2.57
Rot. Bonds7

About 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one

5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one (PubChem CID 110509782) has the molecular formula C15H16ClN5O5 and a molecular weight of 381.78 g/mol. Its IUPAC name is 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
PubChem CID110509782
Molecular FormulaC15H16ClN5O5
Molecular Weight381.78 g/mol
Exact Mass381.08
IUPAC Name5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESCOc1cc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C15H16ClN5O5/c1-8(2)26-14-11(21(23)24)4-9(5-12(14)25-3)6-17-19-10-7-18-20-15(22)13(10)16/h4-8H,1-3H3,(H2,19,20,22)/b17-6-
InChIKeyMLVGNKWYQWAZRX-FMQZQXMHSA-N
XLogP2.57
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloro-4-[(2Z)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509805
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
5-chloro-4-[(2E)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 135689805
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788801
5-chloro-4-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 3476263
4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787619
2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788312
5-chloro-4-[(2Z)-2-[(2,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509824
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471
5-chloro-4-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 2790384
1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one (CID 110509782) is 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one is COc1cc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The InChIKey is MLVGNKWYQWAZRX-FMQZQXMHSA-N. The full InChI is InChI=1S/C15H16ClN5O5/c1-8(2)26-14-11(21(23)24)4-9(5-12(14)25-3)6-17-19-10-7-18-20-15(22)13(10)16/h4-8H,1-3H3,(H2,19,20,22)/b17-6-.
What are the key properties of 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one has a molecular weight of 381.78 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 110509782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).