3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C22H14ClN5O7 — CID 3472035

IUPAC3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN5O7/c23-17-9-14(11-24-26-21(29)16-3-1-2-4-18(16)25-22(26)30)10-19(28(33)34)20(17)35-12-13-5-7-15(8-6-13)27(31)32/h1-11H,12H2,(H,25,30)
InChIKeyGJBLSXCJGFTYEE-UHFFFAOYSA-N
MW495.84 g/mol
LogP3.62
Rot. Bonds7

About 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3472035) has the molecular formula C22H14ClN5O7 and a molecular weight of 495.84 g/mol. Its IUPAC name is 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3472035
Molecular FormulaC22H14ClN5O7
Molecular Weight495.84 g/mol
Exact Mass495.06
IUPAC Name3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN5O7/c23-17-9-14(11-24-26-21(29)16-3-1-2-4-18(16)25-22(26)30)10-19(28(33)34)20(17)35-12-13-5-7-15(8-6-13)27(31)32/h1-11H,12H2,(H,25,30)
InChIKeyGJBLSXCJGFTYEE-UHFFFAOYSA-N
XLogP3.62
TPSA162.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.84
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
3-[[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 3330770
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 5213660
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361898
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
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
2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126366797

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 3472035) is 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is GJBLSXCJGFTYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O7/c23-17-9-14(11-24-26-21(29)16-3-1-2-4-18(16)25-22(26)30)10-19(28(33)34)20(17)35-12-13-5-7-15(8-6-13)27(31)32/h1-11H,12H2,(H,25,30).
What are the key properties of 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 495.84 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3472035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).