3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C20H12N6O7 — CID 4568883

IUPAC3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C20H12N6O7/c27-19-15-3-1-2-4-16(15)23-20(28)24(19)22-10-12-9-13(25(29)30)5-7-17(12)33-18-8-6-14(11-21-18)26(31)32/h1-11H,(H,23,28)
InChIKeyYMTSFRVQIQNOSN-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.58
Rot. Bonds6

About 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 4568883) has the molecular formula C20H12N6O7 and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID4568883
Molecular FormulaC20H12N6O7
Molecular Weight448.35 g/mol
Exact Mass448.08
IUPAC Name3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C20H12N6O7/c27-19-15-3-1-2-4-16(15)23-20(28)24(19)22-10-12-9-13(25(29)30)5-7-17(12)33-18-8-6-14(11-21-18)26(31)32/h1-11H,(H,23,28)
InChIKeyYMTSFRVQIQNOSN-UHFFFAOYSA-N
XLogP2.58
TPSA175.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4045338
3-[[3-bromo-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347618
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4280713
propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 4264638
3-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4545995
6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304933
6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325286
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3898783
6-bromo-3-[[2-[(5-nitro-2-pyridinyl)oxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126328375

Frequently Asked Questions

What is the IUPAC name of 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 4568883) is 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is YMTSFRVQIQNOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O7/c27-19-15-3-1-2-4-16(15)23-20(28)24(19)22-10-12-9-13(25(29)30)5-7-17(12)33-18-8-6-14(11-21-18)26(31)32/h1-11H,(H,23,28).
What are the key properties of 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 448.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4568883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).