3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

C18H16N4O5 — CID 3880336

IUPAC3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCC(C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-11(2)27-16-12(6-5-9-15(16)22(25)26)10-19-21-17(23)13-7-3-4-8-14(13)20-18(21)24/h3-11H,1-2H3,(H,20,24)
InChIKeyTVEJAYUNSRGMKS-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.27
Rot. Bonds5

About 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3880336) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3880336
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCC(C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-11(2)27-16-12(6-5-9-15(16)22(25)26)10-19-21-17(23)13-7-3-4-8-14(13)20-18(21)24/h3-11H,1-2H3,(H,20,24)
InChIKeyTVEJAYUNSRGMKS-UHFFFAOYSA-N
XLogP2.27
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 3434324
3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3621193
N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 4032250
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126329255
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3898783
methyl (2R)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126361967
propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 4264638
methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361284
3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4694424
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5173623

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 3880336) is 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is CC(C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is TVEJAYUNSRGMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-11(2)27-16-12(6-5-9-15(16)22(25)26)10-19-21-17(23)13-7-3-4-8-14(13)20-18(21)24/h3-11H,1-2H3,(H,20,24).
What are the key properties of 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 368.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3880336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).