2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

C17H10Cl2N4O3 — CID 3515353

IUPAC2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-12-7-10(8-13(19)15(12)26-6-5-20)9-21-23-16(24)11-3-1-2-4-14(11)22-17(23)25/h1-4,7-9H,6H2,(H,22,25)
InChIKeySEYLYFNABYGXDR-UHFFFAOYSA-N
MW389.20 g/mol
LogP2.78
Rot. Bonds4

About 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (PubChem CID 3515353) has the molecular formula C17H10Cl2N4O3 and a molecular weight of 389.20 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
PubChem CID3515353
Molecular FormulaC17H10Cl2N4O3
Molecular Weight389.20 g/mol
Exact Mass388.01
IUPAC Name2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C17H10Cl2N4O3/c18-12-7-10(8-13(19)15(12)26-6-5-20)9-21-23-16(24)11-3-1-2-4-14(11)22-17(23)25/h1-4,7-9H,6H2,(H,22,25)
InChIKeySEYLYFNABYGXDR-UHFFFAOYSA-N
XLogP2.78
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4519584
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 4309659
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
methyl 2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 4567657
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (CID 3515353) is 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is N#CCOc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The InChIKey is SEYLYFNABYGXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4O3/c18-12-7-10(8-13(19)15(12)26-6-5-20)9-21-23-16(24)11-3-1-2-4-14(11)22-17(23)25/h1-4,7-9H,6H2,(H,22,25).
What are the key properties of 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile has a molecular weight of 389.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 3515353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).