2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one

C18H14ClN3O4 — CID 1419181

IUPAC2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one
SMILESCN(C)c1ccc(-c2cc(=O)oc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H14ClN3O4/c1-21(2)13-6-3-11(4-7-13)15-10-17(23)26-18(20-15)12-5-8-14(19)16(9-12)22(24)25/h3-10H,1-2H3
InChIKeyMJUSSFHIRFUKMG-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.00
Rot. Bonds4

About 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one

2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one (PubChem CID 1419181) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one
PubChem CID1419181
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one
SMILESCN(C)c1ccc(-c2cc(=O)oc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C18H14ClN3O4/c1-21(2)13-6-3-11(4-7-13)15-10-17(23)26-18(20-15)12-5-8-14(19)16(9-12)22(24)25/h3-10H,1-2H3
InChIKeyMJUSSFHIRFUKMG-UHFFFAOYSA-N
XLogP4.00
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]-4-(3-iodophenyl)-1,3-oxazin-6-one
CID 1346375
2-(4-bromophenyl)-4-(4-methyl-3-nitrophenyl)-1,3-oxazin-6-one
CID 1345437
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
N,N-dimethyl-4-(4-nitroquinolin-2-yl)aniline
CID 58362715
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline
CID 54220333
N-(4-chloro-3-nitrophenyl)sulfanyl-N-methylmethanamine
CID 162730848
3-(5-bromofuran-2-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 4916153
(4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone
CID 3928969
4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
CID 2904571
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one (CID 1419181) is 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one is CN(C)c1ccc(-c2cc(=O)oc(-c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one?
The InChIKey is MJUSSFHIRFUKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-21(2)13-6-3-11(4-7-13)15-10-17(23)26-18(20-15)12-5-8-14(19)16(9-12)22(24)25/h3-10H,1-2H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one?
2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one has a molecular weight of 371.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-4-[4-(dimethylamino)phenyl]-1,3-oxazin-6-one is sourced from PubChem (CID 1419181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).